5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile

C17H13N5O2 — CID 30038346

IUPAC5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H13N5O2/c18-9-14-8-16(22(23)24)6-7-17(14)19-10-13-11-20-21(12-13)15-4-2-1-3-5-15/h1-8,11-12,19H,10H2
InChIKeyFNWROXYAAPKAEL-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.26
Rot. Bonds5

About 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile

5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 30038346) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID30038346
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H13N5O2/c18-9-14-8-16(22(23)24)6-7-17(14)19-10-13-11-20-21(12-13)15-4-2-1-3-5-15/h1-8,11-12,19H,10H2
InChIKeyFNWROXYAAPKAEL-UHFFFAOYSA-N
XLogP3.26
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile 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

5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine
CID 16605810
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
1-(2-cyano-4-fluorophenyl)-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 78894433
5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
CID 133332770
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
N-[[1-(3-nitrophenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271718
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
4-nitro-1-phenylpyrazole
CID 2755894
4-chloro-2-iodo-N-[(1-phenylpyrazol-4-yl)methyl]aniline
CID 107631770
3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 46521303
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile (CID 30038346) is 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is FNWROXYAAPKAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c18-9-14-8-16(22(23)24)6-7-17(14)19-10-13-11-20-21(12-13)15-4-2-1-3-5-15/h1-8,11-12,19H,10H2.
What are the key properties of 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile?
5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 319.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 30038346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).