1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C27H31ClN4O — CID 55867113

About 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 55867113) has the molecular formula C27H31ClN4O and a molecular weight of 463.03 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
• PubChem CID: 55867113
• Molecular Formula: C27H31ClN4O
• Molecular Weight: 463.03 g/mol
• Exact Mass: 462.22
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(-n2ncc(C(=O)NC3CCN(Cc4ccccc4C)CC3)c2C2CC2)cc1Cl
• InChI: InChI=1S/C27H31ClN4O/c1-18-5-3-4-6-21(18)17-31-13-11-22(12-14-31)30-27(33)24-16-29-32(26(24)20-8-9-20)23-10-7-19(2)25(28)15-23/h3-7,10,15-16,20,22H,8-9,11-14,17H2,1-2H3,(H,30,33)
• InChIKey: QPQIGLKFTWDCDW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.03
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 55867113) is 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

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

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)NC3CCN(Cc4ccccc4C)CC3)c2C2CC2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The InChIKey is QPQIGLKFTWDCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O/c1-18-5-3-4-6-21(18)17-31-13-11-22(12-14-31)30-27(33)24-16-29-32(26(24)20-8-9-20)23-10-7-19(2)25(28)15-23/h3-7,10,15-16,20,22H,8-9,11-14,17H2,1-2H3,(H,30,33).

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

1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 463.03 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-5-cyclopropyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 55867113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).