3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile

C19H14Cl2N4 — CID 158035930

IUPAC3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(Cl)c1
InChIInChI=1S/C19H14Cl2N4/c1-12-5-6-14(17(21)7-12)11-23-19-16(10-22)18(24-25-19)9-13-3-2-4-15(20)8-13/h2-8,11H,9H2,1H3,(H,24,25)/b23-11+
InChIKeyCWJOQUUKFXUCOH-FOKLQQMPSA-N
MW369.26 g/mol
LogP5.24
Rot. Bonds4

About 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile

3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile (PubChem CID 158035930) has the molecular formula C19H14Cl2N4 and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile
PubChem CID158035930
Molecular FormulaC19H14Cl2N4
Molecular Weight369.26 g/mol
Exact Mass368.06
IUPAC Name3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(Cl)c1
InChIInChI=1S/C19H14Cl2N4/c1-12-5-6-14(17(21)7-12)11-23-19-16(10-22)18(24-25-19)9-13-3-2-4-15(20)8-13/h2-8,11H,9H2,1H3,(H,24,25)/b23-11+
InChIKeyCWJOQUUKFXUCOH-FOKLQQMPSA-N
XLogP5.24
TPSA64.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.26
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile (CID 158035930) is 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile is Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is CWJOQUUKFXUCOH-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H14Cl2N4/c1-12-5-6-14(17(21)7-12)11-23-19-16(10-22)18(24-25-19)9-13-3-2-4-15(20)8-13/h2-8,11H,9H2,1H3,(H,24,25)/b23-11+.
What are the key properties of 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile?
3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 369.26 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 158035930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).