9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

C17H24F2N4O3 — CID 72936175

IUPAC9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCC1=O)CCN(C(=O)c1ccn(C(F)F)n1)CC2
InChIInChI=1S/C17H24F2N4O3/c1-26-11-10-22-12-17(4-2-14(22)24)5-8-21(9-6-17)15(25)13-3-7-23(20-13)16(18)19/h3,7,16H,2,4-6,8-12H2,1H3
InChIKeyBRKXGCZOHHWSLP-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.77
Rot. Bonds5

About 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72936175) has the molecular formula C17H24F2N4O3 and a molecular weight of 370.40 g/mol. Its IUPAC name is 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72936175
Molecular FormulaC17H24F2N4O3
Molecular Weight370.40 g/mol
Exact Mass370.18
IUPAC Name9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCC1=O)CCN(C(=O)c1ccn(C(F)F)n1)CC2
InChIInChI=1S/C17H24F2N4O3/c1-26-11-10-22-12-17(4-2-14(22)24)5-8-21(9-6-17)15(25)13-3-7-23(20-13)16(18)19/h3,7,16H,2,4-6,8-12H2,1H3
InChIKeyBRKXGCZOHHWSLP-UHFFFAOYSA-N
XLogP1.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72936175) is 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one is COCCN1CC2(CCC1=O)CCN(C(=O)c1ccn(C(F)F)n1)CC2.
What is the InChIKey of 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BRKXGCZOHHWSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O3/c1-26-11-10-22-12-17(4-2-14(22)24)5-8-21(9-6-17)15(25)13-3-7-23(20-13)16(18)19/h3,7,16H,2,4-6,8-12H2,1H3.
What are the key properties of 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 370.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72936175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).