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

C18H20ClN3O2 — CID 53165098

IUPAC[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H20ClN3O2/c19-15-4-1-3-13(9-15)17-10-16-11-21(6-2-7-22(16)20-17)18(23)14-5-8-24-12-14/h1,3-4,9-10,14H,2,5-8,11-12H2
InChIKeyMBDZCHSXPAMNBW-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.97
Rot. Bonds2

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

[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone (PubChem CID 53165098) 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-3-yl)methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone
PubChem CID53165098
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-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H20ClN3O2/c19-15-4-1-3-13(9-15)17-10-16-11-21(6-2-7-22(16)20-17)18(23)14-5-8-24-12-14/h1,3-4,9-10,14H,2,5-8,11-12H2
InChIKeyMBDZCHSXPAMNBW-UHFFFAOYSA-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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Related Compounds

1-[2-(4-Chlorophenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]-4-phenylbutan-1-one
CID 53165080
2-(4-Methylphenyl)-5-(oxolane-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine
CID 53165011
[2-(3-methylphenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl](tetrahydro-3-furanyl)methanone
CID 53165037
[2-(4-chlorophenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl](tetrahydro-3-furanyl)methanone
CID 53165077
[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[(3S)-oxolan-3-yl]methanone
CID 95100607
(3R)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]oxolane-3-carboxamide
CID 8044215
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]oxolane-3-carboxamide
CID 8044216
(3R)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]oxolane-3-carboxamide
CID 8044221
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]oxolane-3-carboxamide
CID 8044222
[2-(3-Chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-2-yl)methanone
CID 53165102
1-[2-(4-Ethylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]-3-methoxypropan-1-one
CID 53186297
N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(3-chlorophenyl)propanamide
CID 70724334

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-3-yl)methanone?
The IUPAC name of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone (CID 53165098) is [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-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-3-yl)methanone?
The canonical SMILES for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)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-3-yl)methanone?
The InChIKey is MBDZCHSXPAMNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-4-1-3-13(9-15)17-10-16-11-21(6-2-7-22(16)20-17)18(23)14-5-8-24-12-14/h1,3-4,9-10,14H,2,5-8,11-12H2.
What are the key properties of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone?
[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(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-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 53165098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).