5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

C12H10ClFN2O3 — CID 117458113

IUPAC5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)nn2C)cc(Cl)c1F
InChIInChI=1S/C12H10ClFN2O3/c1-16-9(5-8(15-16)12(17)18)6-3-7(13)11(14)10(4-6)19-2/h3-5H,1-2H3,(H,17,18)
InChIKeyYAERSZBPCNPEEE-UHFFFAOYSA-N
MW284.67 g/mol
LogP2.59
Rot. Bonds3

About 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117458113) has the molecular formula C12H10ClFN2O3 and a molecular weight of 284.67 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117458113
Molecular FormulaC12H10ClFN2O3
Molecular Weight284.67 g/mol
Exact Mass284.04
IUPAC Name5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)nn2C)cc(Cl)c1F
InChIInChI=1S/C12H10ClFN2O3/c1-16-9(5-8(15-16)12(17)18)6-3-7(13)11(14)10(4-6)19-2/h3-5H,1-2H3,(H,17,18)
InChIKeyYAERSZBPCNPEEE-UHFFFAOYSA-N
XLogP2.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493585
5-(2-fluoro-3-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414686
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453280
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 82304558
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992118
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117458113) is 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is COc1cc(-c2cc(C(=O)O)nn2C)cc(Cl)c1F.
What is the InChIKey of 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is YAERSZBPCNPEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3/c1-16-9(5-8(15-16)12(17)18)6-3-7(13)11(14)10(4-6)19-2/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 284.67 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117458113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).