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

C23H17ClN4O — CID 159546787

IUPAC5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(-c2ccc(/C=N/c3n[nH]c(Cc4cccc(Cl)c4)c3C#N)o2)cc1
InChIInChI=1S/C23H17ClN4O/c1-15-5-7-17(8-6-15)22-10-9-19(29-22)14-26-23-20(13-25)21(27-28-23)12-16-3-2-4-18(24)11-16/h2-11,14H,12H2,1H3,(H,27,28)/b26-14+
InChIKeyWJUHZUVXUHNCCM-VULFUBBASA-N
MW400.87 g/mol
LogP5.84
Rot. Bonds5

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

5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 159546787) has the molecular formula C23H17ClN4O and a molecular weight of 400.87 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID159546787
Molecular FormulaC23H17ClN4O
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(-c2ccc(/C=N/c3n[nH]c(Cc4cccc(Cl)c4)c3C#N)o2)cc1
InChIInChI=1S/C23H17ClN4O/c1-15-5-7-17(8-6-15)22-10-9-19(29-22)14-26-23-20(13-25)21(27-28-23)12-16-3-2-4-18(24)11-16/h2-11,14H,12H2,1H3,(H,27,28)/b26-14+
InChIKeyWJUHZUVXUHNCCM-VULFUBBASA-N
XLogP5.84
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile (CID 159546787) is 5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile is Cc1ccc(-c2ccc(/C=N/c3n[nH]c(Cc4cccc(Cl)c4)c3C#N)o2)cc1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is WJUHZUVXUHNCCM-VULFUBBASA-N. The full InChI is InChI=1S/C23H17ClN4O/c1-15-5-7-17(8-6-15)22-10-9-19(29-22)14-26-23-20(13-25)21(27-28-23)12-16-3-2-4-18(24)11-16/h2-11,14H,12H2,1H3,(H,27,28)/b26-14+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile?
5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 400.87 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 159546787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).