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

C23H22F3N3O — CID 53165035

IUPAC1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C23H22F3N3O/c1-16-5-2-7-18(11-16)21-14-20-15-28(9-4-10-29(20)27-21)22(30)13-17-6-3-8-19(12-17)23(24,25)26/h2-3,5-8,11-12,14H,4,9-10,13,15H2,1H3
InChIKeyZWXNVLLWWRZLDF-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.85
Rot. Bonds3

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

1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 53165035) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID53165035
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C23H22F3N3O/c1-16-5-2-7-18(11-16)21-14-20-15-28(9-4-10-29(20)27-21)22(30)13-17-6-3-8-19(12-17)23(24,25)26/h2-3,5-8,11-12,14H,4,9-10,13,15H2,1H3
InChIKeyZWXNVLLWWRZLDF-UHFFFAOYSA-N
XLogP4.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.85
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]-4-phenylbutan-1-one
CID 53165040
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-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
furan-3-yl-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53165032
5-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53186406
2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 67438172
1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91629507
1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
CID 53186268
5-(1-ethylpyrazol-4-yl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53186374
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554
1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone
CID 53165081

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]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 53165035) is 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1cccc(-c2cc3n(n2)CCCN(C(=O)Cc2cccc(C(F)(F)F)c2)C3)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZWXNVLLWWRZLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c1-16-5-2-7-18(11-16)21-14-20-15-28(9-4-10-29(20)27-21)22(30)13-17-6-3-8-19(12-17)23(24,25)26/h2-3,5-8,11-12,14H,4,9-10,13,15H2,1H3.
What are the key properties of 1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 413.44 g/mol, XLogP of 4.85, 3 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]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 53165035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).