[5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

C12H14F3N5O2 — CID 91792646

IUPAC[5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(Cc1nc(C(F)(F)F)no1)C2
InChIInChI=1S/C12H14F3N5O2/c13-12(14,15)11-16-10(22-18-11)6-19-2-1-3-20-9(5-19)4-8(7-21)17-20/h4,21H,1-3,5-7H2
InChIKeyMQOAEYKCYNAXON-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.18
Rot. Bonds3

About [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

[5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (PubChem CID 91792646) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.

Molecular Properties

Compound Name[5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
PubChem CID91792646
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name[5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(Cc1nc(C(F)(F)F)no1)C2
InChIInChI=1S/C12H14F3N5O2/c13-12(14,15)11-16-10(22-18-11)6-19-2-1-3-20-9(5-19)4-8(7-21)17-20/h4,21H,1-3,5-7H2
InChIKeyMQOAEYKCYNAXON-UHFFFAOYSA-N
XLogP1.18
TPSA80.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The IUPAC name of [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (CID 91792646) is [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.
What is the SMILES notation for [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The canonical SMILES for [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is OCc1cc2n(n1)CCCN(Cc1nc(C(F)(F)F)no1)C2.
What is the InChIKey of [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The InChIKey is MQOAEYKCYNAXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c13-12(14,15)11-16-10(22-18-11)6-19-2-1-3-20-9(5-19)4-8(7-21)17-20/h4,21H,1-3,5-7H2.
What are the key properties of [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
[5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol has a molecular weight of 317.27 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is sourced from PubChem (CID 91792646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).