8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H32N4O2 — CID 70746303

IUPAC8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1cc(C(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)n[nH]1
InChIInChI=1S/C20H32N4O2/c1-4-16-12-17(22-21-16)19(26)24-10-5-8-20(14-24)9-6-18(25)23(13-20)11-7-15(2)3/h12,15H,4-11,13-14H2,1-3H3,(H,21,22)
InChIKeyKEPXGSGOHZBJKX-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.86
Rot. Bonds5

About 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70746303) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70746303
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCc1cc(C(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)n[nH]1
InChIInChI=1S/C20H32N4O2/c1-4-16-12-17(22-21-16)19(26)24-10-5-8-20(14-24)9-6-18(25)23(13-20)11-7-15(2)3/h12,15H,4-11,13-14H2,1-3H3,(H,21,22)
InChIKeyKEPXGSGOHZBJKX-UHFFFAOYSA-N
XLogP2.86
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70746303) is 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is CCc1cc(C(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)n[nH]1.
What is the InChIKey of 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is KEPXGSGOHZBJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-16-12-17(22-21-16)19(26)24-10-5-8-20(14-24)9-6-18(25)23(13-20)11-7-15(2)3/h12,15H,4-11,13-14H2,1-3H3,(H,21,22).
What are the key properties of 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 360.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70746303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).