[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone

C23H19F4N3O2 — CID 4748507

IUPAC[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone
SMILESCCc1ccc(-c2cc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIInChI=1S/C23H19F4N3O2/c1-2-13-7-9-14(10-8-13)18-11-16(15-5-3-4-6-17(15)28-18)21(31)30-23(32,22(26)27)12-19(29-30)20(24)25/h3-11,22,29,32H,2,12H2,1H3
InChIKeyHRPVANHENLWLBO-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.88
Rot. Bonds4

About [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone

[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone (PubChem CID 4748507) has the molecular formula C23H19F4N3O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone
PubChem CID4748507
Molecular FormulaC23H19F4N3O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone
SMILESCCc1ccc(-c2cc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1
InChIInChI=1S/C23H19F4N3O2/c1-2-13-7-9-14(10-8-13)18-11-16(15-5-3-4-6-17(15)28-18)21(31)30-23(32,22(26)27)12-19(29-30)20(24)25/h3-11,22,29,32H,2,12H2,1H3
InChIKeyHRPVANHENLWLBO-UHFFFAOYSA-N
XLogP4.88
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone with MolForge

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Related Compounds

[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone
CID 4748601
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 5205838
[(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
2-[4-(4-ethylphenyl)phenyl]-4-prop-1-en-2-ylquinoline;methanol;propan-2-one
CID 145465198
[2-(4-ethylphenyl)quinolin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 3532026
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
2-(4-ethylphenyl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 3558127
[2-(4-propylphenyl)quinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 2965693
[2-(4-ethylphenyl)quinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3554779
(3,4-dichlorophenyl)methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126188190
methyl 2-(4-propylphenyl)quinoline-4-carboxylate
CID 841962

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone (CID 4748507) is [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone is CCc1ccc(-c2cc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1.
What is the InChIKey of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone?
The InChIKey is HRPVANHENLWLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2/c1-2-13-7-9-14(10-8-13)18-11-16(15-5-3-4-6-17(15)28-18)21(31)30-23(32,22(26)27)12-19(29-30)20(24)25/h3-11,22,29,32H,2,12H2,1H3.
What are the key properties of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone?
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone has a molecular weight of 445.42 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 4748507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).