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

C23H19F4N3O4 — CID 4069317

IUPAC[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C23H19F4N3O4/c1-33-12-7-8-14(19(9-12)34-2)17-10-15(13-5-3-4-6-16(13)28-17)21(31)30-23(32,22(26)27)11-18(29-30)20(24)25/h3-10,20,22,32H,11H2,1-2H3
InChIKeyKGTJYISHPACFSH-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.34
Rot. Bonds6

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

[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone (PubChem CID 4069317) has the molecular formula C23H19F4N3O4 and a molecular weight of 477.41 g/mol. Its IUPAC name is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone
PubChem CID4069317
Molecular FormulaC23H19F4N3O4
Molecular Weight477.41 g/mol
Exact Mass477.13
IUPAC Name[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C23H19F4N3O4/c1-33-12-7-8-14(19(9-12)34-2)17-10-15(13-5-3-4-6-16(13)28-17)21(31)30-23(32,22(26)27)11-18(29-30)20(24)25/h3-10,20,22,32H,11H2,1-2H3
InChIKeyKGTJYISHPACFSH-UHFFFAOYSA-N
XLogP4.34
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(4-chlorophenyl)quinolin-4-yl]methanone
CID 3450418
[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
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 40619085
2-(2,4-dimethoxyphenyl)-N-(3-methylbutan-2-yl)quinoline-4-carboxamide
CID 42749560
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[6-methyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone
CID 40737853
2-(2,4-dimethoxyphenyl)-N-[4-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]cyclohexyl]quinoline-4-carboxamide
CID 3575528
2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 4193084
[2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 4556585
[2-(2,5-dimethoxyphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 35330401

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone (CID 4069317) is [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone is COc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)c(OC)c1.
What is the InChIKey of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is KGTJYISHPACFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O4/c1-33-12-7-8-14(19(9-12)34-2)17-10-15(13-5-3-4-6-16(13)28-17)21(31)30-23(32,22(26)27)11-18(29-30)20(24)25/h3-10,20,22,32H,11H2,1-2H3.
What are the key properties of [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone?
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 477.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 4069317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).