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

C18H20F3N3O2 — CID 53186284

IUPAC3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESCOCCC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H20F3N3O2/c1-26-10-7-17(25)23-8-2-9-24-15(12-23)11-16(22-24)13-3-5-14(6-4-13)18(19,20)21/h3-6,11H,2,7-10,12H2,1H3
InChIKeyPDRYFBWSMCPVNM-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.34
Rot. Bonds4

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

3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (PubChem CID 53186284) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
PubChem CID53186284
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESCOCCC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H20F3N3O2/c1-26-10-7-17(25)23-8-2-9-24-15(12-23)11-16(22-24)13-3-5-14(6-4-13)18(19,20)21/h3-6,11H,2,7-10,12H2,1H3
InChIKeyPDRYFBWSMCPVNM-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

2-(2-Fluorophenyl)-1-[2-(3-methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepin-5-YL]ethan-1-one
CID 53165046
4-Methoxy-1-[[1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperidine
CID 155512445
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 813464
2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-1-[2-(4-methylphenyl)pyrrolidin-1-YL]ethan-1-one
CID 20895561
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-(ethoxyacetyl)-2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 53186282
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
2-(4-Fluorophenyl)-1-[7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 118740951

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (CID 53186284) is 3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is COCCC(=O)N1CCCn2nc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The InChIKey is PDRYFBWSMCPVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-26-10-7-17(25)23-8-2-9-24-15(12-23)11-16(22-24)13-3-5-14(6-4-13)18(19,20)21/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of 3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one 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 3-methoxy-1-[2-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is sourced from PubChem (CID 53186284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).