[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

C29H24Cl3N7O — CID 46231015

About [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 46231015) has the molecular formula C29H24Cl3N7O and a molecular weight of 592.92 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
• PubChem CID: 46231015
• Molecular Formula: C29H24Cl3N7O
• Molecular Weight: 592.92 g/mol
• Exact Mass: 591.11
• IUPAC Name: [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
• SMILES: O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C29H24Cl3N7O/c30-21-8-6-20(7-9-21)28-24(17-38-19-33-18-34-38)27(35-39(28)26-11-10-22(31)16-25(26)32)29(40)37-14-12-36(13-15-37)23-4-2-1-3-5-23/h1-11,16,18-19H,12-15,17H2
• InChIKey: BJRRQLARBAAZAT-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 72.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.92
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?

The IUPAC name of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 46231015) is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?

The canonical SMILES for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2ccccc2)CC1.

What is the InChIKey of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?

The InChIKey is BJRRQLARBAAZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3N7O/c30-21-8-6-20(7-9-21)28-24(17-38-19-33-18-34-38)27(35-39(28)26-11-10-22(31)16-25(26)32)29(40)37-14-12-36(13-15-37)23-4-2-1-3-5-23/h1-11,16,18-19H,12-15,17H2.

What are the key properties of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?

[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 592.92 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 46231015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).