[1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone

C15H21F2N3O3 — CID 138012583

IUPAC[1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone
SMILESO=C(c1cnn(C(F)F)c1)N1CC2(CCOCC2)CCC1CO
InChIInChI=1S/C15H21F2N3O3/c16-14(17)20-8-11(7-18-20)13(22)19-10-15(2-1-12(19)9-21)3-5-23-6-4-15/h7-8,12,14,21H,1-6,9-10H2
InChIKeyONAYAQUIJHONOQ-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.67
Rot. Bonds3

About [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone

[1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone (PubChem CID 138012583) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone
PubChem CID138012583
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name[1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone
SMILESO=C(c1cnn(C(F)F)c1)N1CC2(CCOCC2)CCC1CO
InChIInChI=1S/C15H21F2N3O3/c16-14(17)20-8-11(7-18-20)13(22)19-10-15(2-1-12(19)9-21)3-5-23-6-4-15/h7-8,12,14,21H,1-6,9-10H2
InChIKeyONAYAQUIJHONOQ-UHFFFAOYSA-N
XLogP1.67
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{(3R*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol
CID 72871399
[1-(Oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone
CID 167808955
(3-Hydroxy-5-methylpiperidin-1-yl)-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]methanone
CID 167957598
(3R*,4R*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol
CID 70753146
[2-(Hydroxymethyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 43421291
[2-(2-Hydroxyethyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 60741684
[3-(2-Hydroxyethyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 62372669
(3-Ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(1-ethylpyrazol-4-yl)methanone
CID 71929955
[1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(3-methoxypropyl)-3-piperidinyl]methanol
CID 72866232
[4-Hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 78081407
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone
CID 97060204
[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1-ethylpyrazol-4-yl)methanone
CID 97060205

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone (CID 138012583) is [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone is O=C(c1cnn(C(F)F)c1)N1CC2(CCOCC2)CCC1CO.
What is the InChIKey of [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone?
The InChIKey is ONAYAQUIJHONOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c16-14(17)20-8-11(7-18-20)13(22)19-10-15(2-1-12(19)9-21)3-5-23-6-4-15/h7-8,12,14,21H,1-6,9-10H2.
What are the key properties of [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone?
[1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone has a molecular weight of 329.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-4-yl]-[3-(hydroxymethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]methanone is sourced from PubChem (CID 138012583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).