4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid

C12H11FN4O3 — CID 90848063

IUPAC4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESNc1cn(CC(=O)Nc2cccc(F)c2)nc1C(=O)O
InChIInChI=1S/C12H11FN4O3/c13-7-2-1-3-8(4-7)15-10(18)6-17-5-9(14)11(16-17)12(19)20/h1-5H,6,14H2,(H,15,18)(H,19,20)
InChIKeyJNJRPZXBPHWBJW-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.94
Rot. Bonds4

About 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid

4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 90848063) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID90848063
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESNc1cn(CC(=O)Nc2cccc(F)c2)nc1C(=O)O
InChIInChI=1S/C12H11FN4O3/c13-7-2-1-3-8(4-7)15-10(18)6-17-5-9(14)11(16-17)12(19)20/h1-5H,6,14H2,(H,15,18)(H,19,20)
InChIKeyJNJRPZXBPHWBJW-UHFFFAOYSA-N
XLogP0.94
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-Phenyl-1H-pyrazole-3-carboxylic acid
CID 12370874
3-[(3-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylic acid
CID 4056301
1-{2-[(2,6-dichlorophenyl)amino]-2-oxoethyl}-1H-pyrazole-3-carboxylic acid
CID 19502069
4-Nitro-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 23084935
1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 28974050
1-(2,6-difluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 28974725
1-(2-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 33785483
1-(3,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 43123859
1-(2,5-difluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 43363474
1-(4-fluorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid
CID 66675928
3-[[4-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 2811965
1-(2-aminophenyl)-1H-pyrazole-3-carboxylic acid
CID 20303359

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (CID 90848063) is 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is Nc1cn(CC(=O)Nc2cccc(F)c2)nc1C(=O)O.
What is the InChIKey of 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is JNJRPZXBPHWBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-7-2-1-3-8(4-7)15-10(18)6-17-5-9(14)11(16-17)12(19)20/h1-5H,6,14H2,(H,15,18)(H,19,20).
What are the key properties of 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 278.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 90848063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).