3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one

C21H19F3N4O — CID 166372333

IUPAC3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2CC1NCc1cnn(Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-7-3-1-6-16(17)13-28-12-14(11-26-28)10-25-19-9-15-5-2-4-8-18(15)27-20(19)29/h1-8,11-12,19,25H,9-10,13H2,(H,27,29)
InChIKeyFLZMCJRAPUSRLY-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.60
Rot. Bonds5

About 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one

3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 166372333) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID166372333
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2CC1NCc1cnn(Cc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-7-3-1-6-16(17)13-28-12-14(11-26-28)10-25-19-9-15-5-2-4-8-18(15)27-20(19)29/h1-8,11-12,19,25H,9-10,13H2,(H,27,29)
InChIKeyFLZMCJRAPUSRLY-UHFFFAOYSA-N
XLogP3.60
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

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CID 125117834
N-[(1-benzylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzamide
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(3S)-3-ethyl-3,4-dihydro-1H-quinolin-2-one
CID 70087119
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
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2-(4-aminopyrazol-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one (CID 166372333) is 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one is O=C1Nc2ccccc2CC1NCc1cnn(Cc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is FLZMCJRAPUSRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)17-7-3-1-6-16(17)13-28-12-14(11-26-28)10-25-19-9-15-5-2-4-8-18(15)27-20(19)29/h1-8,11-12,19,25H,9-10,13H2,(H,27,29).
What are the key properties of 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one?
3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 400.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 166372333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).