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

C25H23F4N3O3 — CID 28964118

IUPAC[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone
SMILESCC(C)COc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1
InChIInChI=1S/C25H23F4N3O3/c1-14(2)13-35-16-7-5-6-15(10-16)20-11-18(17-8-3-4-9-19(17)30-20)23(33)32-25(34,24(28)29)12-21(31-32)22(26)27/h3-11,14,22,24,34H,12-13H2,1-2H3/t25-/m0/s1
InChIKeyKNJOCSQLDHOJKP-VWLOTQADSA-N
MW489.47 g/mol
LogP5.36
Rot. Bonds7

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

[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone (PubChem CID 28964118) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone.

Molecular Properties

Compound Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone
PubChem CID28964118
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone
SMILESCC(C)COc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1
InChIInChI=1S/C25H23F4N3O3/c1-14(2)13-35-16-7-5-6-15(10-16)20-11-18(17-8-3-4-9-19(17)30-20)23(33)32-25(34,24(28)29)12-21(31-32)22(26)27/h3-11,14,22,24,34H,12-13H2,1-2H3/t25-/m0/s1
InChIKeyKNJOCSQLDHOJKP-VWLOTQADSA-N
XLogP5.36
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 4069317
[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]-morpholin-4-ylmethanone
CID 1023123
[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
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 5082974
1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea
CID 11838247
(3,5-dimethylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
CID 2887233
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[4-(naphthalen-2-yloxymethyl)phenyl]methanone
CID 998866

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone?
The IUPAC name of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone (CID 28964118) is [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone.
What is the SMILES notation for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone?
The canonical SMILES for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone is CC(C)COc1cccc(-c2cc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)c3ccccc3n2)c1.
What is the InChIKey of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone?
The InChIKey is KNJOCSQLDHOJKP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-14(2)13-35-16-7-5-6-15(10-16)20-11-18(17-8-3-4-9-19(17)30-20)23(33)32-25(34,24(28)29)12-21(31-32)22(26)27/h3-11,14,22,24,34H,12-13H2,1-2H3/t25-/m0/s1.
What are the key properties of [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone?
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone has a molecular weight of 489.47 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone is sourced from PubChem (CID 28964118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).