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

C23H24ClN3O — CID 53165080

IUPAC1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCCn2nc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C23H24ClN3O/c24-20-12-10-19(11-13-20)22-16-21-17-26(14-5-15-27(21)25-22)23(28)9-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13,16H,4-5,8-9,14-15,17H2
InChIKeyCFYOBSOTFHQYLI-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.96
Rot. Bonds5

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

1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one (PubChem CID 53165080) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one
PubChem CID53165080
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCCn2nc(-c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C23H24ClN3O/c24-20-12-10-19(11-13-20)22-16-21-17-26(14-5-15-27(21)25-22)23(28)9-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13,16H,4-5,8-9,14-15,17H2
InChIKeyCFYOBSOTFHQYLI-UHFFFAOYSA-N
XLogP4.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]-4-phenylbutan-1-one?
The IUPAC name of 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one (CID 53165080) is 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCCn2nc(-c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one?
The InChIKey is CFYOBSOTFHQYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O/c24-20-12-10-19(11-13-20)22-16-21-17-26(14-5-15-27(21)25-22)23(28)9-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13,16H,4-5,8-9,14-15,17H2.
What are the key properties of 1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one?
1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one has a molecular weight of 393.92 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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]-4-phenylbutan-1-one is sourced from PubChem (CID 53165080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).