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

C24H27N3O — CID 53165040

IUPAC1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)CCCc2ccccc2)C3)c1
InChIInChI=1S/C24H27N3O/c1-19-8-5-12-21(16-19)23-17-22-18-26(14-7-15-27(22)25-23)24(28)13-6-11-20-9-3-2-4-10-20/h2-5,8-10,12,16-17H,6-7,11,13-15,18H2,1H3
InChIKeySPSCEQWSNLESOT-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.61
Rot. Bonds5

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

1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one (PubChem CID 53165040) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one
PubChem CID53165040
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)CCCc2ccccc2)C3)c1
InChIInChI=1S/C24H27N3O/c1-19-8-5-12-21(16-19)23-17-22-18-26(14-7-15-27(22)25-23)24(28)13-6-11-20-9-3-2-4-10-20/h2-5,8-10,12,16-17H,6-7,11,13-15,18H2,1H3
InChIKeySPSCEQWSNLESOT-UHFFFAOYSA-N
XLogP4.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 53165035
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 53165053
furan-3-yl-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53165032
1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
CID 53186268
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
7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155528442
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
methyl (2R)-3-phenyl-2-[(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)amino]propanoate
CID 95100644
1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
CID 53186301
3-[5-(4-thiophen-2-ylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56897186
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345970

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one (CID 53165040) is 1-[2-(3-methylphenyl)-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-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one is Cc1cccc(-c2cc3n(n2)CCCN(C(=O)CCCc2ccccc2)C3)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one?
The InChIKey is SPSCEQWSNLESOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-19-8-5-12-21(16-19)23-17-22-18-26(14-7-15-27(22)25-23)24(28)13-6-11-20-9-3-2-4-10-20/h2-5,8-10,12,16-17H,6-7,11,13-15,18H2,1H3.
What are the key properties of 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one?
1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one has a molecular weight of 373.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 53165040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).