3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide

C27H27ClN6O3 — CID 171683737

About 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide

3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 171683737) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 171683737
• Molecular Formula: C27H27ClN6O3
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.18
• IUPAC Name: 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide
• SMILES: CN(C)c1ncc(C(=O)N2CCC(c3ccc(NC(=O)c4cc(-c5ccccc5Cl)n[nH]4)cc3)CC2)o1
• InChI: InChI=1S/C27H27ClN6O3/c1-33(2)27-29-16-24(37-27)26(36)34-13-11-18(12-14-34)17-7-9-19(10-8-17)30-25(35)23-15-22(31-32-23)20-5-3-4-6-21(20)28/h3-10,15-16,18H,11-14H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: XZBHWYLELHVUCI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide (CID 171683737) is 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide is CN(C)c1ncc(C(=O)N2CCC(c3ccc(NC(=O)c4cc(-c5ccccc5Cl)n[nH]4)cc3)CC2)o1.

What is the InChIKey of 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide?

The InChIKey is XZBHWYLELHVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-33(2)27-29-16-24(37-27)26(36)34-13-11-18(12-14-34)17-7-9-19(10-8-17)30-25(35)23-15-22(31-32-23)20-5-3-4-6-21(20)28/h3-10,15-16,18H,11-14H2,1-2H3,(H,30,35)(H,31,32).

What are the key properties of 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide?

3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 519.01 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 171683737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).