N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide

C20H18N6O3 — CID 38784646

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide
SMILESN#Cc1c(CCCNC(=O)c2cccc([N+](=O)[O-])c2)nn(-c2ccccc2)c1N
InChIInChI=1S/C20H18N6O3/c21-13-17-18(24-25(19(17)22)15-7-2-1-3-8-15)10-5-11-23-20(27)14-6-4-9-16(12-14)26(28)29/h1-4,6-9,12H,5,10-11,22H2,(H,23,27)
InChIKeyGWNFJFJLAFYCKI-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.60
Rot. Bonds7

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide (PubChem CID 38784646) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide
PubChem CID38784646
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide
SMILESN#Cc1c(CCCNC(=O)c2cccc([N+](=O)[O-])c2)nn(-c2ccccc2)c1N
InChIInChI=1S/C20H18N6O3/c21-13-17-18(24-25(19(17)22)15-7-2-1-3-8-15)10-5-11-23-20(27)14-6-4-9-16(12-14)26(28)29/h1-4,6-9,12H,5,10-11,22H2,(H,23,27)
InChIKeyGWNFJFJLAFYCKI-UHFFFAOYSA-N
XLogP2.60
TPSA139.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55578067
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 46411593
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methoxybenzamide
CID 38784665
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 46438991
(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(3-methylphenyl)prop-2-enamide
CID 38772287
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 38307287
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
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]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903484
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38225866
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide (CID 38784646) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide is N#Cc1c(CCCNC(=O)c2cccc([N+](=O)[O-])c2)nn(-c2ccccc2)c1N.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide?
The InChIKey is GWNFJFJLAFYCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c21-13-17-18(24-25(19(17)22)15-7-2-1-3-8-15)10-5-11-23-20(27)14-6-4-9-16(12-14)26(28)29/h1-4,6-9,12H,5,10-11,22H2,(H,23,27).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide has a molecular weight of 390.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 38784646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).