3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile

C17H13N5O2 — CID 133270552

IUPAC3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccccc2-n2cccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O2/c18-11-13-6-7-15(17(10-13)22(23)24)19-12-14-4-1-2-5-16(14)21-9-3-8-20-21/h1-10,19H,12H2
InChIKeyVKVWOLRHCCEGMJ-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.26
Rot. Bonds5

About 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile

3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile (PubChem CID 133270552) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
PubChem CID133270552
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccccc2-n2cccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N5O2/c18-11-13-6-7-15(17(10-13)22(23)24)19-12-14-4-1-2-5-16(14)21-9-3-8-20-21/h1-10,19H,12H2
InChIKeyVKVWOLRHCCEGMJ-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 3-nitro-4-[(2-pyrazol-1-ylphenyl)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

4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133299297
4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile
CID 2766123
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile
CID 56795528

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile (CID 133270552) is 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccccc2-n2cccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile?
The InChIKey is VKVWOLRHCCEGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c18-11-13-6-7-15(17(10-13)22(23)24)19-12-14-4-1-2-5-16(14)21-9-3-8-20-21/h1-10,19H,12H2.
What are the key properties of 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile?
3-nitro-4-[(2-pyrazol-1-ylphenyl)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 3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133270552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).