1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid

C15H16N4O4 — CID 19482893

IUPAC1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(NC(=O)CCn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C15H16N4O4/c1-10(20)17-12-2-4-13(5-3-12)18-14(21)6-7-19-9-11(8-16-19)15(22)23/h2-5,8-9H,6-7H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyVSSNRTNXUPOJRJ-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.57
Rot. Bonds6

About 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19482893) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19482893
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(NC(=O)CCn2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C15H16N4O4/c1-10(20)17-12-2-4-13(5-3-12)18-14(21)6-7-19-9-11(8-16-19)15(22)23/h2-5,8-9H,6-7H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyVSSNRTNXUPOJRJ-UHFFFAOYSA-N
XLogP1.57
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
1-[3-(3,4-dimethylanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482916
1-[3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483193
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19482868
N-(4-aminophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60871929
1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483030
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542
1-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483026
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19482893) is 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid is CC(=O)Nc1ccc(NC(=O)CCn2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is VSSNRTNXUPOJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-10(20)17-12-2-4-13(5-3-12)18-14(21)6-7-19-9-11(8-16-19)15(22)23/h2-5,8-9H,6-7H2,1H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19482893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).