3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

C12H12N2O3 — CID 117336053

IUPAC3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)[nH]n2)cc(O)c1C
InChIInChI=1S/C12H12N2O3/c1-6-3-8(4-11(15)7(6)2)9-5-10(12(16)17)14-13-9/h3-5,15H,1-2H3,(H,13,14)(H,16,17)
InChIKeyISHFPWPNSGMEEG-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.10
Rot. Bonds2

About 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117336053) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117336053
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)[nH]n2)cc(O)c1C
InChIInChI=1S/C12H12N2O3/c1-6-3-8(4-11(15)7(6)2)9-5-10(12(16)17)14-13-9/h3-5,15H,1-2H3,(H,13,14)(H,16,17)
InChIKeyISHFPWPNSGMEEG-UHFFFAOYSA-N
XLogP2.10
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117404379
3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 136992010
3-(3-bromo-2-hydroxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136928659
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137007277
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991919
3-(3-chloro-2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991923
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117404393
3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117438355
3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117449866
3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117486912

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117336053) is 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is Cc1cc(-c2cc(C(=O)O)[nH]n2)cc(O)c1C.
What is the InChIKey of 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is ISHFPWPNSGMEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-6-3-8(4-11(15)7(6)2)9-5-10(12(16)17)14-13-9/h3-5,15H,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117336053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).