3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one

C29H26F3N3O2 — CID 58302759

IUPAC3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one
SMILESCC(C)C(=O)Cc1cc(-c2cn[nH]c2-c2cccc(CC(=O)Cc3ccc(C(F)(F)F)cc3)c2)ccn1
InChIInChI=1S/C29H26F3N3O2/c1-18(2)27(37)16-24-15-21(10-11-33-24)26-17-34-35-28(26)22-5-3-4-20(12-22)14-25(36)13-19-6-8-23(9-7-19)29(30,31)32/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,34,35)
InChIKeyPWMIKTQIFODRKP-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.28
Rot. Bonds9

About 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one

3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one (PubChem CID 58302759) has the molecular formula C29H26F3N3O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one
PubChem CID58302759
Molecular FormulaC29H26F3N3O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC Name3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one
SMILESCC(C)C(=O)Cc1cc(-c2cn[nH]c2-c2cccc(CC(=O)Cc3ccc(C(F)(F)F)cc3)c2)ccn1
InChIInChI=1S/C29H26F3N3O2/c1-18(2)27(37)16-24-15-21(10-11-33-24)26-17-34-35-28(26)22-5-3-4-20(12-22)14-25(36)13-19-6-8-23(9-7-19)29(30,31)32/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,34,35)
InChIKeyPWMIKTQIFODRKP-UHFFFAOYSA-N
XLogP6.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine
CID 3575503
4-(5-(1-methylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)pyridine
CID 22037370
4-(5-(1-methylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)pyridine
CID 22262560
3-[2-methyl-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzamide
CID 166490586
N-(2-phenylphenyl)-8-(3-pyridin-3-yl-1H-pyrazol-5-yl)octanamide
CID 137633232
trans-(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 155540219
4-[[2,6-difluoro-3-(6-methyl-3-pyridinyl)benzoyl]amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 162651287
1-(3-biphenyl-4-yl-1H-pyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 16190613
(E)-1-phenyl-3-(1-phenyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl)prop-2-en-1-one
CID 5337381
N-[3-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 134152345
4-[[3-[2-(2-fluoro-4-methylphenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 172445989
1-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70706767

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one (CID 58302759) is 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one is CC(C)C(=O)Cc1cc(-c2cn[nH]c2-c2cccc(CC(=O)Cc3ccc(C(F)(F)F)cc3)c2)ccn1.
What is the InChIKey of 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one?
The InChIKey is PWMIKTQIFODRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2/c1-18(2)27(37)16-24-15-21(10-11-33-24)26-17-34-35-28(26)22-5-3-4-20(12-22)14-25(36)13-19-6-8-23(9-7-19)29(30,31)32/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,34,35).
What are the key properties of 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one?
3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one has a molecular weight of 505.54 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[5-[3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]phenyl]-1H-pyrazol-4-yl]-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58302759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).