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

C20H17ClN4 — CID 158332931

IUPAC5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1
InChIInChI=1S/C20H17ClN4/c1-13-6-7-16(14(2)8-13)12-23-20-18(11-22)19(24-25-20)10-15-4-3-5-17(21)9-15/h3-9,12H,10H2,1-2H3,(H,24,25)/b23-12+
InChIKeyNSVPQIYZFJZQHG-FSJBWODESA-N
MW348.84 g/mol
LogP4.89
Rot. Bonds4

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

5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 158332931) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID158332931
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1
InChIInChI=1S/C20H17ClN4/c1-13-6-7-16(14(2)8-13)12-23-20-18(11-22)19(24-25-20)10-15-4-3-5-17(21)9-15/h3-9,12H,10H2,1-2H3,(H,24,25)/b23-12+
InChIKeyNSVPQIYZFJZQHG-FSJBWODESA-N
XLogP4.89
TPSA64.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 54.89
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 5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 158332931) is 5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is Cc1ccc(/C=N/c2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c(C)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is NSVPQIYZFJZQHG-FSJBWODESA-N. The full InChI is InChI=1S/C20H17ClN4/c1-13-6-7-16(14(2)8-13)12-23-20-18(11-22)19(24-25-20)10-15-4-3-5-17(21)9-15/h3-9,12H,10H2,1-2H3,(H,24,25)/b23-12+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 348.84 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(2,4-dimethylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 158332931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).