1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

C14H13N3O4 — CID 19502529

IUPAC1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)Cn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C14H13N3O4/c1-9(18)10-2-4-12(5-3-10)16-13(19)8-17-7-11(6-15-17)14(20)21/h2-7H,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyYLHNURPLABOCJX-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.42
Rot. Bonds5

About 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502529) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502529
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCC(=O)c1ccc(NC(=O)Cn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C14H13N3O4/c1-9(18)10-2-4-12(5-3-10)16-13(19)8-17-7-11(6-15-17)14(20)21/h2-7H,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyYLHNURPLABOCJX-UHFFFAOYSA-N
XLogP1.42
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
4-[[2-(4-cyclopropylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 146135721
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
N-(4-acetamidophenyl)-2-(4-chloropyrazol-1-yl)acetamide
CID 19524818
N-(4-acetylphenyl)-2-(4-propylpiperazin-1-yl)acetamide
CID 22196979
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
N-methyl-4-[[2-(4-phenoxypyrazol-1-yl)acetyl]amino]benzamide
CID 171133571
1-[3-(3,4-dimethylanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482916
ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 79959571
1-[(Z)-3-chloro-2-methylprop-2-enyl]pyrazole-4-carboxylic acid
CID 106438903

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502529) is 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is CC(=O)c1ccc(NC(=O)Cn2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is YLHNURPLABOCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9(18)10-2-4-12(5-3-10)16-13(19)8-17-7-11(6-15-17)14(20)21/h2-7H,8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).