2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C18H27ClN4O2 — CID 70716687

IUPAC2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(C(=O)c3nn(C)cc3Cl)C2)CCC1=O
InChIInChI=1S/C18H27ClN4O2/c1-3-4-9-22-12-18(8-6-15(22)24)7-5-10-23(13-18)17(25)16-14(19)11-21(2)20-16/h11H,3-10,12-13H2,1-2H3
InChIKeyFFMFPUYSVQVIFU-UHFFFAOYSA-N
MW366.89 g/mol
LogP2.72
Rot. Bonds4

About 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70716687) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70716687
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(C(=O)c3nn(C)cc3Cl)C2)CCC1=O
InChIInChI=1S/C18H27ClN4O2/c1-3-4-9-22-12-18(8-6-15(22)24)7-5-10-23(13-18)17(25)16-14(19)11-21(2)20-16/h11H,3-10,12-13H2,1-2H3
InChIKeyFFMFPUYSVQVIFU-UHFFFAOYSA-N
XLogP2.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70716687) is 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is CCCCN1CC2(CCCN(C(=O)c3nn(C)cc3Cl)C2)CCC1=O.
What is the InChIKey of 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is FFMFPUYSVQVIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-3-4-9-22-12-18(8-6-15(22)24)7-5-10-23(13-18)17(25)16-14(19)11-21(2)20-16/h11H,3-10,12-13H2,1-2H3.
What are the key properties of 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 366.89 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70716687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).