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

C18H20F3N3O2 — CID 53186282

IUPAC2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCCOCC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H20F3N3O2/c1-2-26-12-17(25)23-8-3-9-24-15(11-23)10-16(22-24)13-4-6-14(7-5-13)18(19,20)21/h4-7,10H,2-3,8-9,11-12H2,1H3
InChIKeyMUXZYBHPTHZYFZ-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.34
Rot. Bonds4

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

2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 53186282) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID53186282
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCCOCC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H20F3N3O2/c1-2-26-12-17(25)23-8-3-9-24-15(11-23)10-16(22-24)13-4-6-14(7-5-13)18(19,20)21/h4-7,10H,2-3,8-9,11-12H2,1H3
InChIKeyMUXZYBHPTHZYFZ-UHFFFAOYSA-N
XLogP3.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetate
CID 164628567
(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(2-phenylethylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
CID 16725230
4-[[1-Cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]morpholine
CID 155532529
1-[2-(4-Fluorophenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 53014806
cyclopropyl[2-(3-fluorophenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methanone
CID 53014807
1-[2-(3-fluorophenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1-ethanone
CID 53014809
2-(2-Fluorophenyl)-1-[2-(4-methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 53165024
5-(3-methoxypropanoyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186284
5-Cyclobutanecarbonyl-2-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine
CID 53186289
1-[2-(4-Fluorophenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]pentan-1-one
CID 53186314
4-[[1-Propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]morpholine
CID 155511278
(E)-N-[2-[(1,5-dimethylpyrazol-3-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734275

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 53186282) is 2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CCOCC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is MUXZYBHPTHZYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-2-26-12-17(25)23-8-3-9-24-15(11-23)10-16(22-24)13-4-6-14(7-5-13)18(19,20)21/h4-7,10H,2-3,8-9,11-12H2,1H3.
What are the key properties of 2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 367.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 53186282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).