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

C18H20ClN3O2 — CID 95100607

IUPAC[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CCCn2nc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C18H20ClN3O2/c19-15-4-2-13(3-5-15)17-10-16-11-21(7-1-8-22(16)20-17)18(23)14-6-9-24-12-14/h2-5,10,14H,1,6-9,11-12H2/t14-/m0/s1
InChIKeyWFVCTBWTXMRXKH-AWEZNQCLSA-N
MW345.83 g/mol
LogP2.97
Rot. Bonds2

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

[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 95100607) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone
PubChem CID95100607
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CCCn2nc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C18H20ClN3O2/c19-15-4-2-13(3-5-15)17-10-16-11-21(7-1-8-22(16)20-17)18(23)14-6-9-24-12-14/h2-5,10,14H,1,6-9,11-12H2/t14-/m0/s1
InChIKeyWFVCTBWTXMRXKH-AWEZNQCLSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of [2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone (CID 95100607) is [2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone is O=C([C@H]1CCOC1)N1CCCn2nc(-c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of [2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone?
The InChIKey is WFVCTBWTXMRXKH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-4-2-13(3-5-15)17-10-16-11-21(7-1-8-22(16)20-17)18(23)14-6-9-24-12-14/h2-5,10,14H,1,6-9,11-12H2/t14-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone?
[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 345.83 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 95100607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).