5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

C19H15N5O2 — CID 158640788

IUPAC5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N5O2/c1-13-7-8-15(10-18(13)24(25)26)12-21-19-16(11-20)17(22-23-19)9-14-5-3-2-4-6-14/h2-8,10,12H,9H2,1H3,(H,22,23)/b21-12+
InChIKeyLHNIZHDZQAFYQX-CIAFOILYSA-N
MW345.36 g/mol
LogP3.84
Rot. Bonds5

About 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 158640788) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID158640788
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N5O2/c1-13-7-8-15(10-18(13)24(25)26)12-21-19-16(11-20)17(22-23-19)9-14-5-3-2-4-6-14/h2-8,10,12H,9H2,1H3,(H,22,23)/b21-12+
InChIKeyLHNIZHDZQAFYQX-CIAFOILYSA-N
XLogP3.84
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 158332931
3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile
CID 158035930
5-[(3-chlorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 157056913
5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
CID 159546787
(6R)-6-tert-butyl-2-[(4-methyl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094351
2-(2-benzylphenoxy)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9359661
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol
CID 137080578
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 135670870
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
2-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 46742252

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 158640788) is 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3)c2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is LHNIZHDZQAFYQX-CIAFOILYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-13-7-8-15(10-18(13)24(25)26)12-21-19-16(11-20)17(22-23-19)9-14-5-3-2-4-6-14/h2-8,10,12H,9H2,1H3,(H,22,23)/b21-12+.
What are the key properties of 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 345.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(4-methyl-3-nitrophenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 158640788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).