4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H17F3N4 — CID 155528192

IUPAC4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1nccc1-c1cccc2c1CCCN2c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4/c1-27-19(9-10-26-27)16-4-2-6-20-17(16)5-3-11-28(20)15-8-7-14(13-25)18(12-15)21(22,23)24/h2,4,6-10,12H,3,5,11H2,1H3
InChIKeyZPMMGSUFEPDXOT-UHFFFAOYSA-N
MW382.39 g/mol
LogP5.06
Rot. Bonds2

About 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 155528192) has the molecular formula C21H17F3N4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID155528192
Molecular FormulaC21H17F3N4
Molecular Weight382.39 g/mol
Exact Mass382.14
IUPAC Name4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1nccc1-c1cccc2c1CCCN2c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4/c1-27-19(9-10-26-27)16-4-2-6-20-17(16)5-3-11-28(20)15-8-7-14(13-25)18(12-15)21(22,23)24/h2,4,6-10,12H,3,5,11H2,1H3
InChIKeyZPMMGSUFEPDXOT-UHFFFAOYSA-N
XLogP5.06
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 175939167
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4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
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4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
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4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 155528192) is 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile is Cn1nccc1-c1cccc2c1CCCN2c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZPMMGSUFEPDXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4/c1-27-19(9-10-26-27)16-4-2-6-20-17(16)5-3-11-28(20)15-8-7-14(13-25)18(12-15)21(22,23)24/h2,4,6-10,12H,3,5,11H2,1H3.
What are the key properties of 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 382.39 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155528192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).