butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile

C22H27ClN4 — CID 143770032

About butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile

butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile (PubChem CID 143770032) has the molecular formula C22H27ClN4 and a molecular weight of 382.94 g/mol. Its IUPAC name is butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile
• PubChem CID: 143770032
• Molecular Formula: C22H27ClN4
• Molecular Weight: 382.94 g/mol
• Exact Mass: 382.19
• IUPAC Name: butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile
• SMILES: C=C/C=C(/Cn1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C)N=C.CCCC
• InChI: InChI=1S/C18H17ClN4.C4H10/c1-5-6-16(21-4)11-23-13(3)18(12(2)22-23)14-7-8-15(10-20)17(19)9-14;1-3-4-2/h5-9H,1,4,11H2,2-3H3;3-4H2,1-2H3/b16-6-
• InChIKey: DUPYMJCQZFDTEK-NKBLJONXSA-N
• XLogP: 6.27
• TPSA: 53.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.94
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile?

The IUPAC name of butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile (CID 143770032) is butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile.

What is the SMILES notation for butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile?

The canonical SMILES for butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile is C=C/C=C(/Cn1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C)N=C.CCCC.

What is the InChIKey of butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile?

The InChIKey is DUPYMJCQZFDTEK-NKBLJONXSA-N. The full InChI is InChI=1S/C18H17ClN4.C4H10/c1-5-6-16(21-4)11-23-13(3)18(12(2)22-23)14-7-8-15(10-20)17(19)9-14;1-3-4-2/h5-9H,1,4,11H2,2-3H3;3-4H2,1-2H3/b16-6-;.

What are the key properties of butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile?

butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile has a molecular weight of 382.94 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 143770032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).