4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide

C29H32ClN5O2 — CID 171601377

About 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide

4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide (PubChem CID 171601377) has the molecular formula C29H32ClN5O2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide
• PubChem CID: 171601377
• Molecular Formula: C29H32ClN5O2
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.22
• IUPAC Name: 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C(C)C1CCN(C(=O)C(C)C)CC1
• InChI: InChI=1S/C29H32ClN5O2/c1-19(2)29(37)34-14-12-24(13-15-34)21(4)35-26(25(30)18-32-35)28(36)33-27-20(3)16-23(17-31-27)11-10-22-8-6-5-7-9-22/h5-9,16-19,21,24H,12-15H2,1-4H3,(H,31,33,36)
• InChIKey: IBEFQPOEERCGAC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
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 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide?

The IUPAC name of 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide (CID 171601377) is 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide.

What is the SMILES notation for 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide?

The canonical SMILES for 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide is Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C(C)C1CCN(C(=O)C(C)C)CC1.

What is the InChIKey of 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide?

The InChIKey is IBEFQPOEERCGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O2/c1-19(2)29(37)34-14-12-24(13-15-34)21(4)35-26(25(30)18-32-35)28(36)33-27-20(3)16-23(17-31-27)11-10-22-8-6-5-7-9-22/h5-9,16-19,21,24H,12-15H2,1-4H3,(H,31,33,36).

What are the key properties of 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide?

4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide has a molecular weight of 518.06 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).