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

C22H22FN3O — CID 53165024

IUPAC2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2ccccc2F)C3)cc1
InChIInChI=1S/C22H22FN3O/c1-16-7-9-17(10-8-16)21-14-19-15-25(11-4-12-26(19)24-21)22(27)13-18-5-2-3-6-20(18)23/h2-3,5-10,14H,4,11-13,15H2,1H3
InChIKeyPQVFEIXRPYNYMG-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.97
Rot. Bonds3

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

2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 53165024) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID53165024
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2ccccc2F)C3)cc1
InChIInChI=1S/C22H22FN3O/c1-16-7-9-17(10-8-16)21-14-19-15-25(11-4-12-26(19)24-21)22(27)13-18-5-2-3-6-20(18)23/h2-3,5-10,14H,4,11-13,15H2,1H3
InChIKeyPQVFEIXRPYNYMG-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 53165024) is 2-(2-fluorophenyl)-1-[2-(4-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-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is Cc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2ccccc2F)C3)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is PQVFEIXRPYNYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-16-7-9-17(10-8-16)21-14-19-15-25(11-4-12-26(19)24-21)22(27)13-18-5-2-3-6-20(18)23/h2-3,5-10,14H,4,11-13,15H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-1-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-(2-fluorophenyl)-1-[2-(4-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-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 53165024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).