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

C22H22FN3O — CID 53165046

IUPAC2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)Cc2ccccc2F)C3)c1
InChIInChI=1S/C22H22FN3O/c1-16-6-4-8-18(12-16)21-14-19-15-25(10-5-11-26(19)24-21)22(27)13-17-7-2-3-9-20(17)23/h2-4,6-9,12,14H,5,10-11,13,15H2,1H3
InChIKeyNAEJKNHYCYBWJS-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.97
Rot. Bonds3

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

2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 53165046) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID53165046
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)Cc2ccccc2F)C3)c1
InChIInChI=1S/C22H22FN3O/c1-16-6-4-8-18(12-16)21-14-19-15-25(10-5-11-26(19)24-21)22(27)13-17-7-2-3-9-20(17)23/h2-4,6-9,12,14H,5,10-11,13,15H2,1H3
InChIKeyNAEJKNHYCYBWJS-UHFFFAOYSA-N
XLogP3.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-dimethyl-1-(3-methylbenzyl)-1H-pyrazol-4-yl]-4-fluorobenzamide
CID 1509168
(R)-2-((S)-4-(3,5-difluoro-4-methylphenethyl)-1-ethyl-3-methyl-7,8-dihydropyrazolo[4,3-c]azepin-5(1H,4H,6H)-yl)-N-methyl-2-phenylacetamide
CID 24748750
phenyl-(2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 155519291
N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-phenylpropanamide
CID 5459528
N-[(2,5-Dimethylphenyl)methyl]-5-[(4-fluorophenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 20964759
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 24791288
1-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 36145980
N-(4-Fluoro-2-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-2-carboxamide
CID 53034580
5-(3-fluorobenzyl)-2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186415
1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 56784476
1-[2-(4-pyridyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-[3-(trifluoromethyl)phenyl]-1-ethanone
CID 53165125
1-[1-benzyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
CID 89444048

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 53165046) is 2-(2-fluorophenyl)-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-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-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)Cc2ccccc2F)C3)c1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is NAEJKNHYCYBWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-16-6-4-8-18(12-16)21-14-19-15-25(10-5-11-26(19)24-21)22(27)13-17-7-2-3-9-20(17)23/h2-4,6-9,12,14H,5,10-11,13,15H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 363.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 53165046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).