1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide

C25H27ClN6O3 — CID 163295865

About 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide (PubChem CID 163295865) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide
• PubChem CID: 163295865
• Molecular Formula: C25H27ClN6O3
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.18
• IUPAC Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4CCCc5cnccc54)CC3)[nH]n2)c(Cl)cn1
• InChI: InChI=1S/C25H27ClN6O3/c1-35-23-11-18(19(26)14-28-23)21-12-22(31-30-21)25(34)32-9-6-15(7-10-32)24(33)29-20-4-2-3-16-13-27-8-5-17(16)20/h5,8,11-15,20H,2-4,6-7,9-10H2,1H3,(H,29,33)(H,30,31)
• InChIKey: BOSRULYIYOMIBI-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide (CID 163295865) is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide is COc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4CCCc5cnccc54)CC3)[nH]n2)c(Cl)cn1.

What is the InChIKey of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide?

The InChIKey is BOSRULYIYOMIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-35-23-11-18(19(26)14-28-23)21-12-22(31-30-21)25(34)32-9-6-15(7-10-32)24(33)29-20-4-2-3-16-13-27-8-5-17(16)20/h5,8,11-15,20H,2-4,6-7,9-10H2,1H3,(H,29,33)(H,30,31).

What are the key properties of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide?

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 163295865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).