3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

C13H12FN3O3 — CID 19579032

IUPAC3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(C(=O)O)n(C)n2)cc1F
InChIInChI=1S/C13H12FN3O3/c1-7-3-4-8(5-9(7)14)15-12(18)10-6-11(13(19)20)17(2)16-10/h3-6H,1-2H3,(H,15,18)(H,19,20)
InChIKeyNHGJKURHUDVTAD-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.82
Rot. Bonds3

About 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19579032) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19579032
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(C(=O)O)n(C)n2)cc1F
InChIInChI=1S/C13H12FN3O3/c1-7-3-4-8(5-9(7)14)15-12(18)10-6-11(13(19)20)17(2)16-10/h3-6H,1-2H3,(H,15,18)(H,19,20)
InChIKeyNHGJKURHUDVTAD-UHFFFAOYSA-N
XLogP1.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
ethyl 3-[(2-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843033
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
ethyl 3-[(3-fluoro-4-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843011
1-Benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 58981242
2-[1-[[2-fluoro-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071691
(+)-1-(3-(aminomethyl)phenyl)-5-(5-((cyclopropylmethylamino)(phenyl)methyl)-2-fluorophenylcarbamoyl)-1H-pyrazole-3-carboxylic acid
CID 118356041
(+)-1-(3-(aminomethyl)phenyl)-5-(5-((cyclopropyl methylamino)(phenyl)methyl)-2-fluorophenylcarbamoyl)-1H-pyrazole-3-carboxylic acid
CID 118356050
1-(4-Methylbenzyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 2747048
1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic Acid
CID 2990121

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19579032) is 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(C(=O)O)n(C)n2)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is NHGJKURHUDVTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-7-3-4-8(5-9(7)14)15-12(18)10-6-11(13(19)20)17(2)16-10/h3-6H,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylphenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19579032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).