5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide

C41H42Cl3N5O2 — CID 172766524

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 172766524) has the molecular formula C41H42Cl3N5O2 and a molecular weight of 743.18 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide
• PubChem CID: 172766524
• Molecular Formula: C41H42Cl3N5O2
• Molecular Weight: 743.18 g/mol
• Exact Mass: 741.24
• IUPAC Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide
• SMILES: CCC(=O)N(Cc1cccc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1)C1CCN(CCc2ccccc2)CC1
• InChI: InChI=1S/C41H42Cl3N5O2/c1-3-38(50)48(35-19-22-47(23-20-35)21-18-29-8-5-4-6-9-29)27-31-11-7-10-30(24-31)26-45-41(51)39-28(2)40(32-12-14-33(42)15-13-32)49(46-39)37-17-16-34(43)25-36(37)44/h4-17,24-25,35H,3,18-23,26-27H2,1-2H3,(H,45,51)
• InChIKey: MJQHZNZXHPJLIO-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.18
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide (CID 172766524) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide is CCC(=O)N(Cc1cccc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1)C1CCN(CCc2ccccc2)CC1.

What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide?

The InChIKey is MJQHZNZXHPJLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42Cl3N5O2/c1-3-38(50)48(35-19-22-47(23-20-35)21-18-29-8-5-4-6-9-29)27-31-11-7-10-30(24-31)26-45-41(51)39-28(2)40(32-12-14-33(42)15-13-32)49(46-39)37-17-16-34(43)25-36(37)44/h4-17,24-25,35H,3,18-23,26-27H2,1-2H3,(H,45,51).

What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide?

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 743.18 g/mol, XLogP of 9.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 172766524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).