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

C13H11F2N3O3 — CID 19470570

IUPAC1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1ccc(C(=O)O)n1)Nc1ccc(F)cc1F
InChIInChI=1S/C13H11F2N3O3/c14-8-1-2-10(9(15)7-8)16-12(19)4-6-18-5-3-11(17-18)13(20)21/h1-3,5,7H,4,6H2,(H,16,19)(H,20,21)
InChIKeyIRIMCISKMFBJLC-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.89
Rot. Bonds5

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

1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470570) has the molecular formula C13H11F2N3O3 and a molecular weight of 295.25 g/mol. Its IUPAC name is 1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470570
Molecular FormulaC13H11F2N3O3
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1ccc(C(=O)O)n1)Nc1ccc(F)cc1F
InChIInChI=1S/C13H11F2N3O3/c14-8-1-2-10(9(15)7-8)16-12(19)4-6-18-5-3-11(17-18)13(20)21/h1-3,5,7H,4,6H2,(H,16,19)(H,20,21)
InChIKeyIRIMCISKMFBJLC-UHFFFAOYSA-N
XLogP1.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470686
1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470518
1-[3-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470741
1-[3-[2-(difluoromethoxy)-5-methylanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470718
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
N-(2,4-difluorophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19581536
1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
CID 19470585
N'-(2,4-difluorophenyl)-N-(4-fluorophenyl)butanediamide
CID 670678
1-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470688
N-(2,4-difluorophenyl)-3-indol-1-ylpropanamide
CID 9209396
1-[3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470768
1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470745

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470570) is 1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid is O=C(CCn1ccc(C(=O)O)n1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is IRIMCISKMFBJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O3/c14-8-1-2-10(9(15)7-8)16-12(19)4-6-18-5-3-11(17-18)13(20)21/h1-3,5,7H,4,6H2,(H,16,19)(H,20,21).
What are the key properties of 1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).