[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone

C18H20ClN3O2 — CID 53165102

IUPAC[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H20ClN3O2/c19-14-5-1-4-13(10-14)16-11-15-12-21(7-3-8-22(15)20-16)18(23)17-6-2-9-24-17/h1,4-5,10-11,17H,2-3,6-9,12H2
InChIKeyHEWRGJJRDBKBPM-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.11
Rot. Bonds2

About [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone

[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone (PubChem CID 53165102) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone
PubChem CID53165102
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H20ClN3O2/c19-14-5-1-4-13(10-14)16-11-15-12-21(7-3-8-22(15)20-16)18(23)17-6-2-9-24-17/h1,4-5,10-11,17H,2-3,6-9,12H2
InChIKeyHEWRGJJRDBKBPM-UHFFFAOYSA-N
XLogP3.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone (CID 53165102) is [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone?
The InChIKey is HEWRGJJRDBKBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-14-5-1-4-13(10-14)16-11-15-12-21(7-3-8-22(15)20-16)18(23)17-6-2-9-24-17/h1,4-5,10-11,17H,2-3,6-9,12H2.
What are the key properties of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone?
[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone has a molecular weight of 345.83 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 53165102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).