3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

C12H11ClN2O3 — CID 136991919

IUPAC3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(O)c(Cl)c(C)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H11ClN2O3/c1-5-3-9(16)11(13)6(2)10(5)7-4-8(12(17)18)15-14-7/h3-4,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyRKLOQSQKUJUKIJ-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.75
Rot. Bonds2

About 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136991919) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID136991919
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(O)c(Cl)c(C)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H11ClN2O3/c1-5-3-9(16)11(13)6(2)10(5)7-4-8(12(17)18)15-14-7/h3-4,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyRKLOQSQKUJUKIJ-UHFFFAOYSA-N
XLogP2.75
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137007277
3-(3-chloro-2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991923
3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117454126
3-(3-bromo-2-hydroxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136928659
3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117475203
3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336053
3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117384630
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932431
3-(6-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117420526
3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117443210

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (CID 136991919) is 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is Cc1cc(O)c(Cl)c(C)c1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is RKLOQSQKUJUKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-5-3-9(16)11(13)6(2)10(5)7-4-8(12(17)18)15-14-7/h3-4,16H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136991919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).