2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one

C19H13F3N4O — CID 155557029

IUPAC2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESO=c1cc(-c2cnn(Cc3ccc(C(F)(F)F)nc3)c2)[nH]c2ccccc12
InChIInChI=1S/C19H13F3N4O/c20-19(21,22)18-6-5-12(8-23-18)10-26-11-13(9-24-26)16-7-17(27)14-3-1-2-4-15(14)25-16/h1-9,11H,10H2,(H,25,27)
InChIKeyVOMIHEBOLNAYCQ-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.85
Rot. Bonds3

About 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one

2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (PubChem CID 155557029) has the molecular formula C19H13F3N4O and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
PubChem CID155557029
Molecular FormulaC19H13F3N4O
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one
SMILESO=c1cc(-c2cnn(Cc3ccc(C(F)(F)F)nc3)c2)[nH]c2ccccc12
InChIInChI=1S/C19H13F3N4O/c20-19(21,22)18-6-5-12(8-23-18)10-26-11-13(9-24-26)16-7-17(27)14-3-1-2-4-15(14)25-16/h1-9,11H,10H2,(H,25,27)
InChIKeyVOMIHEBOLNAYCQ-UHFFFAOYSA-N
XLogP3.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one (CID 155557029) is 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is O=c1cc(-c2cnn(Cc3ccc(C(F)(F)F)nc3)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
The InChIKey is VOMIHEBOLNAYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O/c20-19(21,22)18-6-5-12(8-23-18)10-26-11-13(9-24-26)16-7-17(27)14-3-1-2-4-15(14)25-16/h1-9,11H,10H2,(H,25,27).
What are the key properties of 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one?
2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one has a molecular weight of 370.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 155557029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).