5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid

C12H12FN3O2 — CID 153408760

IUPAC5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1cc(F)ccc1-n1nc(C)c(C(=O)O)c1N
InChIInChI=1S/C12H12FN3O2/c1-6-5-8(13)3-4-9(6)16-11(14)10(12(17)18)7(2)15-16/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyBAOHQDGAJPWTJI-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.91
Rot. Bonds2

About 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid

5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 153408760) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid
PubChem CID153408760
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1cc(F)ccc1-n1nc(C)c(C(=O)O)c1N
InChIInChI=1S/C12H12FN3O2/c1-6-5-8(13)3-4-9(6)16-11(14)10(12(17)18)7(2)15-16/h3-5H,14H2,1-2H3,(H,17,18)
InChIKeyBAOHQDGAJPWTJI-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-(2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 71044411
1-(2,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39348257
1-(4-fluoro-2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771404
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
5-chloro-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-sulfonyl chloride
CID 82918734
5-amino-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 135371375
1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325114
1-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-amine
CID 79872711
5-amino-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 140862024
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)pyrazol-5-amine
CID 63860690
1-(4-fluorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
CID 117124258
5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole
CID 63858394

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid (CID 153408760) is 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid is Cc1cc(F)ccc1-n1nc(C)c(C(=O)O)c1N.
What is the InChIKey of 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is BAOHQDGAJPWTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-6-5-8(13)3-4-9(6)16-11(14)10(12(17)18)7(2)15-16/h3-5H,14H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid?
5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 153408760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).