3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid

C12H11ClN2O4 — CID 117454126

IUPAC3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1c(O)cc(Cl)c(C)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H11ClN2O4/c1-5-6(13)3-9(16)11(19-2)10(5)7-4-8(12(17)18)15-14-7/h3-4,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyVDCATVMOYJYRIT-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.45
Rot. Bonds3

About 3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid

3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117454126) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117454126
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1c(O)cc(Cl)c(C)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H11ClN2O4/c1-5-6(13)3-9(16)11(19-2)10(5)7-4-8(12(17)18)15-14-7/h3-4,16H,1-2H3,(H,14,15)(H,17,18)
InChIKeyVDCATVMOYJYRIT-UHFFFAOYSA-N
XLogP2.45
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117420526
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469
3-(2,3-dimethoxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442260
3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117458093
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991919
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136992111
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932431
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117475202
3-(2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336070
3-(3-fluoro-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378395
3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117495839
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136942196

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117454126) is 3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid is COc1c(O)cc(Cl)c(C)c1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is VDCATVMOYJYRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-5-6(13)3-9(16)11(19-2)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-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 282.68 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117454126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).