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

C17H24F2N4O3 — CID 72911142

IUPAC9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)c3ccn(C(F)F)n3)CC2)CN1CCCO
InChIInChI=1S/C17H24F2N4O3/c18-16(19)23-8-3-13(20-23)15(26)21-9-5-17(6-10-21)4-2-14(25)22(12-17)7-1-11-24/h3,8,16,24H,1-2,4-7,9-12H2
InChIKeyXNUBGVLPOGVVCD-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.51
Rot. Bonds5

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

9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72911142) 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-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72911142
Molecular FormulaC17H24F2N4O3
Molecular Weight370.40 g/mol
Exact Mass370.18
IUPAC Name9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)c3ccn(C(F)F)n3)CC2)CN1CCCO
InChIInChI=1S/C17H24F2N4O3/c18-16(19)23-8-3-13(20-23)15(26)21-9-5-17(6-10-21)4-2-14(25)22(12-17)7-1-11-24/h3,8,16,24H,1-2,4-7,9-12H2
InChIKeyXNUBGVLPOGVVCD-UHFFFAOYSA-N
XLogP1.51
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97129346
8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72882889
2-(3-hydroxypropyl)-9-(1-propan-2-ylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72854659
2-(3-hydroxypropyl)-9-[2-(methylamino)pyrimidine-5-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72925522
2-(3-hydroxypropyl)-9-[(2R)-2-phenylbutanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97110647
[1-(difluoromethyl)pyrazol-3-yl]-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone
CID 133128219
9-[2-(3,4-dimethylphenyl)acetyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72924903
2-(2-hydroxyethyl)-9-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72884759
9-(3,5-dimethoxybenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72837618
2-(3-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70757156
9-[(2,3-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70781347
(6R)-8-(4-hydroxybenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579498

Frequently Asked Questions

What is the IUPAC name of 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72911142) is 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(C(=O)c3ccn(C(F)F)n3)CC2)CN1CCCO.
What is the InChIKey of 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XNUBGVLPOGVVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O3/c18-16(19)23-8-3-13(20-23)15(26)21-9-5-17(6-10-21)4-2-14(25)22(12-17)7-1-11-24/h3,8,16,24H,1-2,4-7,9-12H2.
What are the key properties of 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 370.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72911142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).