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

C12H10FN3O3 — CID 19485491

IUPAC2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)Nc1cccc(F)c1
InChIInChI=1S/C12H10FN3O3/c13-8-2-1-3-9(6-8)15-11(17)7-16-10(12(18)19)4-5-14-16/h1-6H,7H2,(H,15,17)(H,18,19)
InChIKeyBWEHNQNXWTXFOT-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.36
Rot. Bonds4

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

2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485491) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is 2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485491
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Name2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)Nc1cccc(F)c1
InChIInChI=1S/C12H10FN3O3/c13-8-2-1-3-9(6-8)15-11(17)7-16-10(12(18)19)4-5-14-16/h1-6H,7H2,(H,15,17)(H,18,19)
InChIKeyBWEHNQNXWTXFOT-UHFFFAOYSA-N
XLogP1.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenyl-1H-pyrazole-5-carboxylic acid
CID 237056
1-Methyl-1H-pyrazole-3-carboxylic acid phenylcarbamoylmethyl ester
CID 3890361
methyl 3-((2-fluorophenyl)carbamoyl)-1H-pyrazole-1-carboxylate
CID 712135
1-Phenyl-1H-pyrazole-3-carboxylic acid
CID 12370874
2-Methyl-2H-pyrazole-3-carboxylic acid phenylcarbamoylmethyl ester
CID 4536747
3-(1-methyl-1H-pyrazole-3-amido)benzoic acid
CID 727174
1-benzyl-1H-pyrazole-3-carboxylic acid
CID 22143978
4-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 22267974
N-(2,4-difluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 1509154
1-ethyl-N-(2-fluorophenyl)-1H-pyrazole-3-carboxamide
CID 841687
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485491) is 2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is O=C(Cn1nccc1C(=O)O)Nc1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is BWEHNQNXWTXFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c13-8-2-1-3-9(6-8)15-11(17)7-16-10(12(18)19)4-5-14-16/h1-6H,7H2,(H,15,17)(H,18,19).
What are the key properties of 2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 263.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).