2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid

C21H24N6O4 — CID 166378901

IUPAC2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid
SMILESN#Cc1c(CCCNC(=O)C2CCCN(CC(=O)O)C2=O)nn(-c2ccccc2)c1N
InChIInChI=1S/C21H24N6O4/c22-12-16-17(25-27(19(16)23)14-6-2-1-3-7-14)9-4-10-24-20(30)15-8-5-11-26(21(15)31)13-18(28)29/h1-3,6-7,15H,4-5,8-11,13,23H2,(H,24,30)(H,28,29)
InChIKeyVGUMYVOWWYCJCJ-UHFFFAOYSA-N
MW424.46 g/mol
LogP0.70
Rot. Bonds8

About 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid

2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid (PubChem CID 166378901) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid
PubChem CID166378901
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid
SMILESN#Cc1c(CCCNC(=O)C2CCCN(CC(=O)O)C2=O)nn(-c2ccccc2)c1N
InChIInChI=1S/C21H24N6O4/c22-12-16-17(25-27(19(16)23)14-6-2-1-3-7-14)9-4-10-24-20(30)15-8-5-11-26(21(15)31)13-18(28)29/h1-3,6-7,15H,4-5,8-11,13,23H2,(H,24,30)(H,28,29)
InChIKeyVGUMYVOWWYCJCJ-UHFFFAOYSA-N
XLogP0.70
TPSA154.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 46411780
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 55677783
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 46411593
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 134006715
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methoxybenzamide
CID 38784665
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370203
2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 166391694
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide
CID 55651365
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 46438991
3,5-diacetamido-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]benzamide
CID 55578965
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55584740
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 38772367

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid (CID 166378901) is 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid is N#Cc1c(CCCNC(=O)C2CCCN(CC(=O)O)C2=O)nn(-c2ccccc2)c1N.
What is the InChIKey of 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid?
The InChIKey is VGUMYVOWWYCJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c22-12-16-17(25-27(19(16)23)14-6-2-1-3-7-14)9-4-10-24-20(30)15-8-5-11-26(21(15)31)13-18(28)29/h1-3,6-7,15H,4-5,8-11,13,23H2,(H,24,30)(H,28,29).
What are the key properties of 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid?
2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid has a molecular weight of 424.46 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylcarbamoyl]-2-oxopiperidin-1-yl]acetic acid is sourced from PubChem (CID 166378901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).