[1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C15H21F2N3O4 — CID 135120542

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)c3ccn(C(F)F)n3)CC2)[C@H]1O
InChIInChI=1S/C15H21F2N3O4/c1-14(23)5-9-24-15(12(14)22)3-7-19(8-4-15)11(21)10-2-6-20(18-10)13(16)17/h2,6,12-13,22-23H,3-5,7-9H2,1H3/t12-,14+/m0/s1
InChIKeyQTVHOPNPFDXBRU-GXTWGEPZSA-N
MW345.35 g/mol
LogP0.79
Rot. Bonds2

About [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

[1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 135120542) has the molecular formula C15H21F2N3O4 and a molecular weight of 345.35 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID135120542
Molecular FormulaC15H21F2N3O4
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)c3ccn(C(F)F)n3)CC2)[C@H]1O
InChIInChI=1S/C15H21F2N3O4/c1-14(23)5-9-24-15(12(14)22)3-7-19(8-4-15)11(21)10-2-6-20(18-10)13(16)17/h2,6,12-13,22-23H,3-5,7-9H2,1H3/t12-,14+/m0/s1
InChIKeyQTVHOPNPFDXBRU-GXTWGEPZSA-N
XLogP0.79
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 135120542) is [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is C[C@@]1(O)CCOC2(CCN(C(=O)c3ccn(C(F)F)n3)CC2)[C@H]1O.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is QTVHOPNPFDXBRU-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H21F2N3O4/c1-14(23)5-9-24-15(12(14)22)3-7-19(8-4-15)11(21)10-2-6-20(18-10)13(16)17/h2,6,12-13,22-23H,3-5,7-9H2,1H3/t12-,14+/m0/s1.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
[1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 345.35 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 135120542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).