2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid

C14H14FN3O3 — CID 103791455

IUPAC2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H14FN3O3/c1-7-12(8(2)18(3)17-7)13(19)16-9-4-5-10(14(20)21)11(15)6-9/h4-6H,1-3H3,(H,16,19)(H,20,21)
InChIKeyJQUYYEYASNOQJY-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.13
Rot. Bonds3

About 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid

2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 103791455) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID103791455
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H14FN3O3/c1-7-12(8(2)18(3)17-7)13(19)16-9-4-5-10(14(20)21)11(15)6-9/h4-6H,1-3H3,(H,16,19)(H,20,21)
InChIKeyJQUYYEYASNOQJY-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103791549
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 28548365
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
N-(4-ethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281528
N-(3,4-dimethoxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 36763541
2-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 65345706
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742269
1,3,5-trimethyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-4-carboxamide
CID 19281483
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 24673153
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
N-(1,3-benzodioxol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17439489

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid (CID 103791455) is 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid is Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is JQUYYEYASNOQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-7-12(8(2)18(3)17-7)13(19)16-9-4-5-10(14(20)21)11(15)6-9/h4-6H,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 291.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 103791455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).