1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide

C21H22ClN7O3 — CID 163294837

About 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 163294837) has the molecular formula C21H22ClN7O3 and a molecular weight of 455.91 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 163294837
• Molecular Formula: C21H22ClN7O3
• Molecular Weight: 455.91 g/mol
• Exact Mass: 455.15
• IUPAC Name: 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N3CCC(C(=O)NCc4cnccn4)CC3)[nH]n2)c(Cl)cn1
• InChI: InChI=1S/C21H22ClN7O3/c1-32-19-8-15(16(22)12-25-19)17-9-18(28-27-17)21(31)29-6-2-13(3-7-29)20(30)26-11-14-10-23-4-5-24-14/h4-5,8-10,12-13H,2-3,6-7,11H2,1H3,(H,26,30)(H,27,28)
• InChIKey: BYDXBUGYHNNTAR-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.91
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide (CID 163294837) is 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide is COc1cc(-c2cc(C(=O)N3CCC(C(=O)NCc4cnccn4)CC3)[nH]n2)c(Cl)cn1.

What is the InChIKey of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide?

The InChIKey is BYDXBUGYHNNTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c1-32-19-8-15(16(22)12-25-19)17-9-18(28-27-17)21(31)29-6-2-13(3-7-29)20(30)26-11-14-10-23-4-5-24-14/h4-5,8-10,12-13H,2-3,6-7,11H2,1H3,(H,26,30)(H,27,28).

What are the key properties of 1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide?

1-[3-(5-chloro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 455.91 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(pyrazin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 163294837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).