[5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone

C27H42ClN5O2 — CID 166083470

About [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone

[5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone (PubChem CID 166083470) has the molecular formula C27H42ClN5O2 and a molecular weight of 504.12 g/mol. Its IUPAC name is [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone
• PubChem CID: 166083470
• Molecular Formula: C27H42ClN5O2
• Molecular Weight: 504.12 g/mol
• Exact Mass: 503.30
• IUPAC Name: [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone
• SMILES: CCn1nc(-c2cc(C(C)C)on2)c(C(=O)N2CCCC3(CCN(CCC(C)(C)C)CC3)C2)c1Cl
• InChI: InChI=1S/C27H42ClN5O2/c1-7-33-24(28)22(23(29-33)20-17-21(19(2)3)35-30-20)25(34)32-13-8-9-27(18-32)11-15-31(16-12-27)14-10-26(4,5)6/h17,19H,7-16,18H2,1-6H3
• InChIKey: VTVBQCNNEPPIRO-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.12
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone?

The IUPAC name of [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone (CID 166083470) is [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone.

What is the SMILES notation for [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone?

The canonical SMILES for [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone is CCn1nc(-c2cc(C(C)C)on2)c(C(=O)N2CCCC3(CCN(CCC(C)(C)C)CC3)C2)c1Cl.

What is the InChIKey of [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone?

The InChIKey is VTVBQCNNEPPIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN5O2/c1-7-33-24(28)22(23(29-33)20-17-21(19(2)3)35-30-20)25(34)32-13-8-9-27(18-32)11-15-31(16-12-27)14-10-26(4,5)6/h17,19H,7-16,18H2,1-6H3.

What are the key properties of [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone?

[5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone has a molecular weight of 504.12 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone is sourced from PubChem (CID 166083470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).