9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H24ClN5O2 — CID 72892521

About 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72892521) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72892521
• Molecular Formula: C20H24ClN5O2
• Molecular Weight: 401.90 g/mol
• Exact Mass: 401.16
• IUPAC Name: 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: Cn1ncc(Cl)c1C(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1
• InChI: InChI=1S/C20H24ClN5O2/c1-24-18(16(21)12-23-24)19(28)25-10-6-20(7-11-25)5-2-17(27)26(14-20)13-15-3-8-22-9-4-15/h3-4,8-9,12H,2,5-7,10-11,13-14H2,1H3
• InChIKey: CTJRDFGFVJQVBN-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.90
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72892521) is 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is Cn1ncc(Cl)c1C(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1.

What is the InChIKey of 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is CTJRDFGFVJQVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-24-18(16(21)12-23-24)19(28)25-10-6-20(7-11-25)5-2-17(27)26(14-20)13-15-3-8-22-9-4-15/h3-4,8-9,12H,2,5-7,10-11,13-14H2,1H3.

What are the key properties of 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 401.90 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72892521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).