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

C18H25F3N4O2 — CID 72844130

IUPAC2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)CCC1=O
InChIInChI=1S/C18H25F3N4O2/c1-2-3-8-24-11-17(7-5-15(24)26)6-4-9-25(12-17)16(27)13-10-14(23-22-13)18(19,20)21/h10H,2-9,11-12H2,1H3,(H,22,23)
InChIKeyYDBDVZXASXMBBM-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.07
Rot. Bonds4

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

2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72844130) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72844130
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCN1CC2(CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)CCC1=O
InChIInChI=1S/C18H25F3N4O2/c1-2-3-8-24-11-17(7-5-15(24)26)6-4-9-25(12-17)16(27)13-10-14(23-22-13)18(19,20)21/h10H,2-9,11-12H2,1H3,(H,22,23)
InChIKeyYDBDVZXASXMBBM-UHFFFAOYSA-N
XLogP3.07
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 72844130) is 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one is CCCCN1CC2(CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)CCC1=O.
What is the InChIKey of 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is YDBDVZXASXMBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-2-3-8-24-11-17(7-5-15(24)26)6-4-9-25(12-17)16(27)13-10-14(23-22-13)18(19,20)21/h10H,2-9,11-12H2,1H3,(H,22,23).
What are the key properties of 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one?
2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 386.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72844130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).