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

C21H14ClF4N3O2 — CID 3450418

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C21H14ClF4N3O2/c22-12-7-5-11(6-8-12)16-9-14(13-3-1-2-4-15(13)27-16)19(30)29-21(31,20(25)26)10-17(28-29)18(23)24/h1-9,18,20,31H,10H2
InChIKeyFOSJWYVJVWQFBB-UHFFFAOYSA-N
MW451.81 g/mol
LogP4.98
Rot. Bonds4

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone (PubChem CID 3450418) has the molecular formula C21H14ClF4N3O2 and a molecular weight of 451.81 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone
PubChem CID3450418
Molecular FormulaC21H14ClF4N3O2
Molecular Weight451.81 g/mol
Exact Mass451.07
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C21H14ClF4N3O2/c22-12-7-5-11(6-8-12)16-9-14(13-3-1-2-4-15(13)27-16)19(30)29-21(31,20(25)26)10-17(28-29)18(23)24/h1-9,18,20,31H,10H2
InChIKeyFOSJWYVJVWQFBB-UHFFFAOYSA-N
XLogP4.98
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.81
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-thiophen-2-ylquinolin-4-yl)methanone
CID 3331217
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
CID 40737853
[(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
[2-(4-chlorophenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
CID 4319372
1-[2-(4-chlorophenyl)quinoline-4-carbonyl]piperidine-4-carboxamide
CID 2094903
(4-chlorophenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]methanone
CID 37068160
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 40619085

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone (CID 3450418) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone?
The InChIKey is FOSJWYVJVWQFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N3O2/c22-12-7-5-11(6-8-12)16-9-14(13-3-1-2-4-15(13)27-16)19(30)29-21(31,20(25)26)10-17(28-29)18(23)24/h1-9,18,20,31H,10H2.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-chlorophenyl)quinolin-4-yl]methanone has a molecular weight of 451.81 g/mol, XLogP of 4.98, 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-chlorophenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 3450418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).