[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone

C22H17F4N3O2 — CID 5205838

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIInChI=1S/C22H17F4N3O2/c1-12-6-8-13(9-7-12)17-10-15(14-4-2-3-5-16(14)27-17)20(30)29-22(31,21(25)26)11-18(28-29)19(23)24/h2-10,19,21,31H,11H2,1H3
InChIKeyPCLFJIZILWJZBL-UHFFFAOYSA-N
MW431.39 g/mol
LogP4.63
Rot. Bonds4

About [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone (PubChem CID 5205838) has the molecular formula C22H17F4N3O2 and a molecular weight of 431.39 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
PubChem CID5205838
Molecular FormulaC22H17F4N3O2
Molecular Weight431.39 g/mol
Exact Mass431.13
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIInChI=1S/C22H17F4N3O2/c1-12-6-8-13(9-7-12)17-10-15(14-4-2-3-5-16(14)27-17)20(30)29-22(31,21(25)26)11-18(28-29)19(23)24/h2-10,19,21,31H,11H2,1H3
InChIKeyPCLFJIZILWJZBL-UHFFFAOYSA-N
XLogP4.63
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
CID 40737820
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone
CID 3450418
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
CID 40737853
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 3331217
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone
CID 28964118
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 4069317
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone
CID 4748507
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone
CID 4748601
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 40619085
[2-(4-phenylphenyl)quinolin-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 175976481
(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone (CID 5205838) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone is Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone?
The InChIKey is PCLFJIZILWJZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O2/c1-12-6-8-13(9-7-12)17-10-15(14-4-2-3-5-16(14)27-17)20(30)29-22(31,21(25)26)11-18(28-29)19(23)24/h2-10,19,21,31H,11H2,1H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone has a molecular weight of 431.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 5205838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).