2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C22H22ClN3O2 — CID 53165053

IUPAC2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)COc2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C22H22ClN3O2/c1-16-4-2-5-17(12-16)21-13-19-14-25(10-3-11-26(19)24-21)22(27)15-28-20-8-6-18(23)7-9-20/h2,4-9,12-13H,3,10-11,14-15H2,1H3
InChIKeyBBCXOZFQPUAJRH-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.32
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 53165053) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID53165053
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)COc2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C22H22ClN3O2/c1-16-4-2-5-17(12-16)21-13-19-14-25(10-3-11-26(19)24-21)22(27)15-28-20-8-6-18(23)7-9-20/h2,4-9,12-13H,3,10-11,14-15H2,1H3
InChIKeyBBCXOZFQPUAJRH-UHFFFAOYSA-N
XLogP4.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone
CID 53165081
1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one
CID 53165040
1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
CID 53186268
1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
CID 53186301
2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186356
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
5-[2-(4-chlorophenoxy)acetyl]-1-methyl-N-[(3-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066527
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(3,4-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 91904122
(1-ethylpyrazol-3-yl)-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53186279
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 53165053) is 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is Cc1cccc(-c2cc3n(n2)CCCN(C(=O)COc2ccc(Cl)cc2)C3)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is BBCXOZFQPUAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-16-4-2-5-17(12-16)21-13-19-14-25(10-3-11-26(19)24-21)22(27)15-28-20-8-6-18(23)7-9-20/h2,4-9,12-13H,3,10-11,14-15H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 395.89 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 53165053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).