2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol

C13H19N3O2 — CID 155480339

IUPAC2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol
SMILESCN1c2cc(C3=CCOCC3)nn2CCCC1O
InChIInChI=1S/C13H19N3O2/c1-15-12-9-11(10-4-7-18-8-5-10)14-16(12)6-2-3-13(15)17/h4,9,13,17H,2-3,5-8H2,1H3
InChIKeyISDRBGHBMHQJRJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.24
Rot. Bonds1

About 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol

2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol (PubChem CID 155480339) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol
PubChem CID155480339
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol
SMILESCN1c2cc(C3=CCOCC3)nn2CCCC1O
InChIInChI=1S/C13H19N3O2/c1-15-12-9-11(10-4-7-18-8-5-10)14-16(12)6-2-3-13(15)17/h4,9,13,17H,2-3,5-8H2,1H3
InChIKeyISDRBGHBMHQJRJ-UHFFFAOYSA-N
XLogP1.24
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol (CID 155480339) is 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol is CN1c2cc(C3=CCOCC3)nn2CCCC1O.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol?
The InChIKey is ISDRBGHBMHQJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-12-9-11(10-4-7-18-8-5-10)14-16(12)6-2-3-13(15)17/h4,9,13,17H,2-3,5-8H2,1H3.
What are the key properties of 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol?
2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol has a molecular weight of 249.31 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-4-yl)-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol is sourced from PubChem (CID 155480339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).