1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C13H11F2N3O3 — CID 19504919

IUPAC1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)Nc1ccc(F)c(F)c1)n1cc(C(=O)O)cn1
InChIInChI=1S/C13H11F2N3O3/c1-7(18-6-8(5-16-18)13(20)21)12(19)17-9-2-3-10(14)11(15)4-9/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyFSFXGYYSKMSHTF-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.06
Rot. Bonds4

About 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19504919) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19504919
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)Nc1ccc(F)c(F)c1)n1cc(C(=O)O)cn1
InChIInChI=1S/C13H11F2N3O3/c1-7(18-6-8(5-16-18)13(20)21)12(19)17-9-2-3-10(14)11(15)4-9/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyFSFXGYYSKMSHTF-UHFFFAOYSA-N
XLogP2.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[4-(diethylamino)anilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504874
N-(3-amino-4-fluorophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 54909721
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907159
N-(3-fluoro-4-methylphenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 75517792
1-[1-(4-aminoanilino)-1-oxopropan-2-yl]pyrazole-4-carboxamide
CID 64780083
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
N-(3,4-difluorophenyl)-2-morpholin-4-ylpropanamide
CID 46630811
1-[1-oxo-1-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-yl]pyrazole-4-carboxylic acid
CID 19504978
1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505087
1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505037
1-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622504
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3,4-difluorophenyl)propanamide
CID 46583110

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19504919) is 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CC(C(=O)Nc1ccc(F)c(F)c1)n1cc(C(=O)O)cn1.
What is the InChIKey of 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is FSFXGYYSKMSHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c1-7(18-6-8(5-16-18)13(20)21)12(19)17-9-2-3-10(14)11(15)4-9/h2-7H,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19504919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).