8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H32N4O2 — CID 70755109

IUPAC8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCn1cc(C(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cn1
InChIInChI=1S/C20H32N4O2/c1-4-24-13-17(12-21-24)19(26)23-10-5-8-20(15-23)9-6-18(25)22(14-20)11-7-16(2)3/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyFDKDISYOIPUQKW-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.79
Rot. Bonds5

About 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70755109) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70755109
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCn1cc(C(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cn1
InChIInChI=1S/C20H32N4O2/c1-4-24-13-17(12-21-24)19(26)23-10-5-8-20(15-23)9-6-18(25)22(14-20)11-7-16(2)3/h12-13,16H,4-11,14-15H2,1-3H3
InChIKeyFDKDISYOIPUQKW-UHFFFAOYSA-N
XLogP2.79
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70755109) is 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is CCn1cc(C(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cn1.
What is the InChIKey of 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is FDKDISYOIPUQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-24-13-17(12-21-24)19(26)23-10-5-8-20(15-23)9-6-18(25)22(14-20)11-7-16(2)3/h12-13,16H,4-11,14-15H2,1-3H3.
What are the key properties of 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 360.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethylpyrazole-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70755109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).