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

C21H19F3N4O — CID 53165125

IUPAC1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-4-1-3-15(11-17)12-20(29)27-9-2-10-28-18(14-27)13-19(26-28)16-5-7-25-8-6-16/h1,3-8,11,13H,2,9-10,12,14H2
InChIKeyPHKOGSALZLDHGT-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.94
Rot. Bonds3

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

1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 53165125) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID53165125
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-4-1-3-15(11-17)12-20(29)27-9-2-10-28-18(14-27)13-19(26-28)16-5-7-25-8-6-16/h1,3-8,11,13H,2,9-10,12,14H2
InChIKeyPHKOGSALZLDHGT-UHFFFAOYSA-N
XLogP3.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 53165125) is 1-(2-pyridin-4-yl-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-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CCCn2nc(-c3ccncc3)cc2C1.
What is the InChIKey of 1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is PHKOGSALZLDHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)17-4-1-3-15(11-17)12-20(29)27-9-2-10-28-18(14-27)13-19(26-28)16-5-7-25-8-6-16/h1,3-8,11,13H,2,9-10,12,14H2.
What are the key properties of 1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone?
1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 400.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 53165125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).