1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone

C23H24ClN3O2 — CID 53165081

IUPAC1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCn3nc(-c4ccc(Cl)cc4)cc3C2)cc1
InChIInChI=1S/C23H24ClN3O2/c1-2-29-21-10-4-17(5-11-21)14-23(28)26-12-3-13-27-20(16-26)15-22(25-27)18-6-8-19(24)9-7-18/h4-11,15H,2-3,12-14,16H2,1H3
InChIKeyYICSJVKZPKPPAP-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.58
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone

1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 53165081) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID53165081
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCn3nc(-c4ccc(Cl)cc4)cc3C2)cc1
InChIInChI=1S/C23H24ClN3O2/c1-2-29-21-10-4-17(5-11-21)14-23(28)26-12-3-13-27-20(16-26)15-22(25-27)18-6-8-19(24)9-7-18/h4-11,15H,2-3,12-14,16H2,1H3
InChIKeyYICSJVKZPKPPAP-UHFFFAOYSA-N
XLogP4.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
CID 53186301
1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 53186299
2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186356
2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 53165053
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
5-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53186410
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
2-[2-(4-chlorophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-ethoxyphenyl)methyl]acetamide
CID 20956251
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone (CID 53165081) is 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCCn3nc(-c4ccc(Cl)cc4)cc3C2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is YICSJVKZPKPPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-29-21-10-4-17(5-11-21)14-23(28)26-12-3-13-27-20(16-26)15-22(25-27)18-6-8-19(24)9-7-18/h4-11,15H,2-3,12-14,16H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone?
1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 409.92 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 53165081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).