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

C12H10ClFN2O3 — CID 117458093

IUPAC3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1c(C)cc(Cl)c(F)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H10ClFN2O3/c1-5-3-6(13)10(14)9(11(5)19-2)7-4-8(12(17)18)16-15-7/h3-4H,1-2H3,(H,15,16)(H,17,18)
InChIKeyWMGFNENWLBEJOQ-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.88
Rot. Bonds3

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

3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117458093) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is 3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117458093
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Name3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1c(C)cc(Cl)c(F)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H10ClFN2O3/c1-5-3-6(13)10(14)9(11(5)19-2)7-4-8(12(17)18)16-15-7/h3-4H,1-2H3,(H,15,16)(H,17,18)
InChIKeyWMGFNENWLBEJOQ-UHFFFAOYSA-N
XLogP2.88
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
3-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117454126
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136932431
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136992111
3-(2,3-dimethoxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442260
3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419215
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(3-fluoro-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378395

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117458093) is 3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid is COc1c(C)cc(Cl)c(F)c1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is WMGFNENWLBEJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c1-5-3-6(13)10(14)9(11(5)19-2)7-4-8(12(17)18)16-15-7/h3-4H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 284.67 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117458093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).