1H-Pyrazole-3-carboxylic acid
C₄H₄N₂O₂·112.090 g/mol·CID 574310
IUPAC: 1H-pyrazole-5-carboxylic acid
Also known as: 1621-91-6, 1H-Pyrazole-5-carboxylic acid, RefChem:439100, DTXCID70819106, DTXSID40871438 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
112.090g/mol
Exact Mass
112.027277Da
Monoisotopic Mass
112.027277Da
XLogP
0.1
Polar Surface Area
66.0Ų
Complexity
104
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
3
Rotatable Bonds
1
Heavy Atoms
8
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 112.1 g/mol
MW ≤ 500
✓ 0.1
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₄H₄N₂O₂
1H-pyrimidine-2,4-dione
CID 1174 · 112.1 g/mol
1,2-dihydropyridazine-3,6-dione
CID 21954 · 112.1 g/mol
but-2-ynediamide
CID 10971 · 112.1 g/mol
1H-imidazole-5-carboxylic acid
CID 14080 · 112.1 g/mol
4-hydroxy-1H-pyrimidin-6-one
CID 14512 · 112.1 g/mol
4-oxido-1H-pyrazin-4-ium-2-one
CID 274093 · 112.1 g/mol
2-nitro-1H-pyrrole
CID 96706 · 112.1 g/mol
1H-pyrazole-4-carboxylic acid
CID 3015937 · 112.1 g/mol