5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid

C12H12FN3O2 — CID 117375453

IUPAC5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)cc(-c2cnn(C)c2N)cc1C(=O)O
InChIInChI=1S/C12H12FN3O2/c1-6-8(12(17)18)3-7(4-10(6)13)9-5-15-16(2)11(9)14/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyCVDRAZMBUMUZJG-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.82
Rot. Bonds2

About 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid

5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid (PubChem CID 117375453) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid
PubChem CID117375453
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid
SMILESCc1c(F)cc(-c2cnn(C)c2N)cc1C(=O)O
InChIInChI=1S/C12H12FN3O2/c1-6-8(12(17)18)3-7(4-10(6)13)9-5-15-16(2)11(9)14/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyCVDRAZMBUMUZJG-UHFFFAOYSA-N
XLogP1.82
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-hydroxybenzoic acid
CID 117380458
4-(3-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazol-5-amine
CID 117351877
5-(5-amino-1-methylpyrazol-4-yl)-3-fluorobenzene-1,2-diol
CID 117319162
4-(3-bromo-4,5-difluorophenyl)-1-methylpyrazol-5-amine
CID 117464596
4-(3,5-difluoro-2-methylphenyl)-1-methylpyrazol-5-amine
CID 117319251
4-(4-bromo-3-fluorophenyl)-1-methylpyrazol-5-amine
CID 117428222
4-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-5-amine
CID 117370777
5-(3-carboxy-5-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117416540
4-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazol-5-amine
CID 117312373
1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
CID 167964096
4-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)-1-methylpyrazol-5-amine
CID 117496230
4-(2,5-difluoro-4-methylphenyl)-1-methylpyrazol-5-amine
CID 117319250

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid (CID 117375453) is 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid is Cc1c(F)cc(-c2cnn(C)c2N)cc1C(=O)O.
What is the InChIKey of 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid?
The InChIKey is CVDRAZMBUMUZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-6-8(12(17)18)3-7(4-10(6)13)9-5-15-16(2)11(9)14/h3-5H,14H2,1-2H3,(H,17,18).
What are the key properties of 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid?
5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid has a molecular weight of 249.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 117375453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).