[5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone

C22H19F3N4O3 — CID 3925131

IUPAC[5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone
SMILESCOCCC1=NN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)C(O)(C(F)(F)F)C1
InChIInChI=1S/C22H19F3N4O3/c1-32-10-8-15-12-21(31,22(23,24)25)29(28-15)20(30)17-11-19(14-5-4-9-26-13-14)27-18-7-3-2-6-16(17)18/h2-7,9,11,13,31H,8,10,12H2,1H3
InChIKeyAVTVOKLBIBYVGD-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.79
Rot. Bonds5

About [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone

[5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone (PubChem CID 3925131) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone
PubChem CID3925131
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name[5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone
SMILESCOCCC1=NN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)C(O)(C(F)(F)F)C1
InChIInChI=1S/C22H19F3N4O3/c1-32-10-8-15-12-21(31,22(23,24)25)29(28-15)20(30)17-11-19(14-5-4-9-26-13-14)27-18-7-3-2-6-16(17)18/h2-7,9,11,13,31H,8,10,12H2,1H3
InChIKeyAVTVOKLBIBYVGD-UHFFFAOYSA-N
XLogP3.79
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-pyridin-3-ylquinolin-4-yl)-pyrrolidin-1-ylmethanone
CID 3412131
piperidin-1-yl-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 25179508
N-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 53007972
1-(2-methoxyethyl)-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea
CID 24819782
[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone
CID 1231790
(3,3-dimethyl-2-oxobutyl) 2-pyridin-3-ylquinoline-4-carboxylate
CID 2401604
[4-(piperidine-1-carbonyl)piperazin-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 24610413
N-(3-fluoro-4-methoxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 55868418
2-pyridin-3-yl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
CID 24538422
N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 27756972
N-[2-(2-fluorophenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 27847926
N-[2-(4-methylphenyl)ethyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 4107904

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone?
The IUPAC name of [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone (CID 3925131) is [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone.
What is the SMILES notation for [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone?
The canonical SMILES for [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone is COCCC1=NN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone?
The InChIKey is AVTVOKLBIBYVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-32-10-8-15-12-21(31,22(23,24)25)29(28-15)20(30)17-11-19(14-5-4-9-26-13-14)27-18-7-3-2-6-16(17)18/h2-7,9,11,13,31H,8,10,12H2,1H3.
What are the key properties of [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone?
[5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone has a molecular weight of 444.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(2-methoxyethyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-pyridin-3-ylquinolin-4-yl)methanone is sourced from PubChem (CID 3925131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).