4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid

C13H12FN3O3 — CID 103791549

IUPAC4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)c(F)c2)n(C)n1
InChIInChI=1S/C13H12FN3O3/c1-7-5-11(17(2)16-7)12(18)15-8-3-4-9(13(19)20)10(14)6-8/h3-6H,1-2H3,(H,15,18)(H,19,20)
InChIKeyZYVSHOGQTZSCCF-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.82
Rot. Bonds3

About 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid

4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid (PubChem CID 103791549) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
PubChem CID103791549
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)c(F)c2)n(C)n1
InChIInChI=1S/C13H12FN3O3/c1-7-5-11(17(2)16-7)12(18)15-8-3-4-9(13(19)20)10(14)6-8/h3-6H,1-2H3,(H,15,18)(H,19,20)
InChIKeyZYVSHOGQTZSCCF-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 ≤ 500277.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 103791455
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzenesulfonyl chloride
CID 66128821
N-[4-(difluoromethoxy)-3-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87026065
N-(3,4-dimethylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685886
N-(6-fluoro-3-pyridinyl)-2,5-dimethylpyrazole-3-carboxamide
CID 103789986
2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-hydroxybenzoic acid
CID 66127110
N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114310907
5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
CID 66128596
N-(4-tert-butylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685894
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
CID 103791396
3-N,5-N-bis(3,4-difluorophenyl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097127
N-[3-(2,5-dioxoimidazolidin-1-yl)-4-fluorophenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 100633471

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid (CID 103791549) is 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)c(F)c2)n(C)n1.
What is the InChIKey of 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid?
The InChIKey is ZYVSHOGQTZSCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-7-5-11(17(2)16-7)12(18)15-8-3-4-9(13(19)20)10(14)6-8/h3-6H,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid?
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid has a molecular weight of 277.25 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 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 103791549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).