3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid

C11H9ClN2O3 — CID 117384630

IUPAC3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)[nH]n2)c(Cl)c1O
InChIInChI=1S/C11H9ClN2O3/c1-5-2-3-6(9(12)10(5)15)7-4-8(11(16)17)14-13-7/h2-4,15H,1H3,(H,13,14)(H,16,17)
InChIKeyWCJZWEUPNVBLLL-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.44
Rot. Bonds2

About 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid

3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117384630) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117384630
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)[nH]n2)c(Cl)c1O
InChIInChI=1S/C11H9ClN2O3/c1-5-2-3-6(9(12)10(5)15)7-4-8(11(16)17)14-13-7/h2-4,15H,1H3,(H,13,14)(H,16,17)
InChIKeyWCJZWEUPNVBLLL-UHFFFAOYSA-N
XLogP2.44
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991923
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
3-(4-chloro-2-methyl-1H-indol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117441324
3-(2-chloro-4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 137017195
3-(2,3-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 83395870
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117404383
3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117495825
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991919
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825
3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117404379

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117384630) is 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)[nH]n2)c(Cl)c1O.
What is the InChIKey of 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is WCJZWEUPNVBLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-5-2-3-6(9(12)10(5)15)7-4-8(11(16)17)14-13-7/h2-4,15H,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117384630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).