2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H23N7O3 — CID 55456327

IUPAC2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H23N7O3/c28-18-21-5-4-12-29-27(21)32-15-13-31(14-16-32)25(35)17-22-19-33(23-6-2-1-3-7-23)30-26(22)20-8-10-24(11-9-20)34(36)37/h1-12,19H,13-17H2
InChIKeyBEWMNBCTHGLVHA-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55456327) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55456327
Molecular FormulaC27H23N7O3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H23N7O3/c28-18-21-5-4-12-29-27(21)32-15-13-31(14-16-32)25(35)17-22-19-33(23-6-2-1-3-7-23)30-26(22)20-8-10-24(11-9-20)34(36)37/h1-12,19H,13-17H2
InChIKeyBEWMNBCTHGLVHA-UHFFFAOYSA-N
XLogP3.61
TPSA121.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile 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

2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56543664
1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 78824612
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 55453582
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 26199829
2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55759471
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(4-phenoxybutyl)acetamide
CID 24552419
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24610180
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55456327) is 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BEWMNBCTHGLVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3/c28-18-21-5-4-12-29-27(21)32-15-13-31(14-16-32)25(35)17-22-19-33(23-6-2-1-3-7-23)30-26(22)20-8-10-24(11-9-20)34(36)37/h1-12,19H,13-17H2.
What are the key properties of 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 493.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55456327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).