1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide

C27H28Cl2N4O2 — CID 45254495

About 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide

1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 45254495) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 45254495
• Molecular Formula: C27H28Cl2N4O2
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.16
• IUPAC Name: 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(C#CCOC3CNC3)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C27H28Cl2N4O2/c1-17-24(26(34)31-27(2,3)4)32-33(25(17)19-8-10-20(28)11-9-19)23-12-7-18(14-22(23)29)6-5-13-35-21-15-30-16-21/h7-12,14,21,30H,13,15-16H2,1-4H3,(H,31,34)
• InChIKey: FPQKTROHTHZTAY-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide (CID 45254495) is 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(C#CCOC3CNC3)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is FPQKTROHTHZTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c1-17-24(26(34)31-27(2,3)4)32-33(25(17)19-8-10-20(28)11-9-19)23-12-7-18(14-22(23)29)6-5-13-35-21-15-30-16-21/h7-12,14,21,30H,13,15-16H2,1-4H3,(H,31,34).

What are the key properties of 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?

1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 511.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(azetidin-3-yloxy)prop-1-ynyl]-2-chlorophenyl]-N-tert-butyl-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45254495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).