1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C13H12FN3O3 — CID 19504555

IUPAC1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1cccc(F)c1)n1ccc(C(=O)O)n1
InChIInChI=1S/C13H12FN3O3/c1-8(17-6-5-11(16-17)13(19)20)12(18)15-10-4-2-3-9(14)7-10/h2-8H,1H3,(H,15,18)(H,19,20)
InChIKeyQGOIXCVCWUAOFC-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.92
Rot. Bonds4

About 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19504555) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19504555
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1cccc(F)c1)n1ccc(C(=O)O)n1
InChIInChI=1S/C13H12FN3O3/c1-8(17-6-5-11(16-17)13(19)20)12(18)15-10-4-2-3-9(14)7-10/h2-8H,1H3,(H,15,18)(H,19,20)
InChIKeyQGOIXCVCWUAOFC-UHFFFAOYSA-N
XLogP1.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504430
1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506189
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-fluorophenyl)propanamide
CID 17034808
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide
CID 29097720
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
(2R)-2-[4-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401574
(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401572
2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 55841512
(2R)-N-(3-fluorophenyl)-2-phenylpropanamide
CID 97038180

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19504555) is 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is CC(C(=O)Nc1cccc(F)c1)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is QGOIXCVCWUAOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-8(17-6-5-11(16-17)13(19)20)12(18)15-10-4-2-3-9(14)7-10/h2-8H,1H3,(H,15,18)(H,19,20).
What are the key properties of 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19504555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).