2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile

C18H13ClN4 — CID 2795287

IUPAC2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/c1ccccc1C#N
InChIInChI=1S/C18H13ClN4/c1-13-16(12-21-17-10-6-5-7-14(17)11-20)18(19)23(22-13)15-8-3-2-4-9-15/h2-10,12H,1H3/b21-12+
InChIKeyBSBKEHJHEHPUDN-CIAFOILYSA-N
MW320.78 g/mol
LogP4.46
Rot. Bonds3

About 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile

2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile (PubChem CID 2795287) has the molecular formula C18H13ClN4 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile
PubChem CID2795287
Molecular FormulaC18H13ClN4
Molecular Weight320.78 g/mol
Exact Mass320.08
IUPAC Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/c1ccccc1C#N
InChIInChI=1S/C18H13ClN4/c1-13-16(12-21-17-10-6-5-7-14(17)11-20)18(19)23(22-13)15-8-3-2-4-9-15/h2-10,12H,1H3/b21-12+
InChIKeyBSBKEHJHEHPUDN-CIAFOILYSA-N
XLogP4.46
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.46
H-Bond Donors ≤ 50
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 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile?
The IUPAC name of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile (CID 2795287) is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile.
What is the SMILES notation for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile?
The canonical SMILES for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1ccccc1C#N.
What is the InChIKey of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile?
The InChIKey is BSBKEHJHEHPUDN-CIAFOILYSA-N. The full InChI is InChI=1S/C18H13ClN4/c1-13-16(12-21-17-10-6-5-7-14(17)11-20)18(19)23(22-13)15-8-3-2-4-9-15/h2-10,12H,1H3/b21-12+.
What are the key properties of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile?
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile has a molecular weight of 320.78 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile is sourced from PubChem (CID 2795287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).