4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid

C14H14FN3O3 — CID 103791396

IUPAC4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
SMILESCc1cc(C)n(CC(=O)Nc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C14H14FN3O3/c1-8-5-9(2)18(17-8)7-13(19)16-10-3-4-11(14(20)21)12(15)6-10/h3-6H,7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyRUICMODBJRXBLP-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.98
Rot. Bonds4

About 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid

4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid (PubChem CID 103791396) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
PubChem CID103791396
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
SMILESCc1cc(C)n(CC(=O)Nc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C14H14FN3O3/c1-8-5-9(2)18(17-8)7-13(19)16-10-3-4-11(14(20)21)12(15)6-10/h3-6H,7H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyRUICMODBJRXBLP-UHFFFAOYSA-N
XLogP1.98
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]phenyl]acetic acid
CID 43648219
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 43431779
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
2-chloro-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 34747067
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103791549
3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 81369984
1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786354
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 90517725
N-(2,4-dichloro-6-fluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 75501492
5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43648240
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519175
2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
CID 114002257

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid (CID 103791396) is 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid is Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid?
The InChIKey is RUICMODBJRXBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-8-5-9(2)18(17-8)7-13(19)16-10-3-4-11(14(20)21)12(15)6-10/h3-6H,7H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid?
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid has a molecular weight of 291.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 103791396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).