3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

C18H19F3N4O — CID 119639477

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2cccc(C(F)(F)F)c2)n1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)12-2-1-3-15(10-12)25-9-7-16(23-25)17(26)24-8-6-13-4-5-14(11-24)22-13/h1-3,7,9-10,13-14,22H,4-6,8,11H2
InChIKeyCXCCCWRCFAHIGD-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.86
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (PubChem CID 119639477) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
PubChem CID119639477
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2cccc(C(F)(F)F)c2)n1)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)12-2-1-3-15(10-12)25-9-7-16(23-25)17(26)24-8-6-13-4-5-14(11-24)22-13/h1-3,7,9-10,13-14,22H,4-6,8,11H2
InChIKeyCXCCCWRCFAHIGD-UHFFFAOYSA-N
XLogP2.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353697
(3-hydroxypiperidin-1-yl)-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 111435912
(4-aminopiperidin-1-yl)-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone;hydrochloride
CID 119376941
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115737597
(3R)-3-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-1-carboxamide
CID 99777369
[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 124692654
6-methyl-1-[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 122113523
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 95149478
[1-(3-fluorophenyl)pyrazol-3-yl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 95583484
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610611
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 119636938
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119636082

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (CID 119639477) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is O=C(c1ccn(-c2cccc(C(F)(F)F)c2)n1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The InChIKey is CXCCCWRCFAHIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c19-18(20,21)12-2-1-3-15(10-12)25-9-7-16(23-25)17(26)24-8-6-13-4-5-14(11-24)22-13/h1-3,7,9-10,13-14,22H,4-6,8,11H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone has a molecular weight of 364.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 119639477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).