1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one

C23H23F3N2O — CID 141154714

IUPAC1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one
SMILESCc1cccc(C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)c1
InChIInChI=1S/C23H23F3N2O/c1-15(2)22-18(7-12-21(29)17-6-4-5-16(3)13-17)14-28(27-22)20-10-8-19(9-11-20)23(24,25)26/h4-6,8-11,13-15H,7,12H2,1-3H3
InChIKeyMGWUWSLYPJCSOB-UHFFFAOYSA-N
MW400.44 g/mol
LogP6.14
Rot. Bonds6

About 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one

1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one (PubChem CID 141154714) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one
PubChem CID141154714
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one
SMILESCc1cccc(C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)c1
InChIInChI=1S/C23H23F3N2O/c1-15(2)22-18(7-12-21(29)17-6-4-5-16(3)13-17)14-28(27-22)20-10-8-19(9-11-20)23(24,25)26/h4-6,8-11,13-15H,7,12H2,1-3H3
InChIKeyMGWUWSLYPJCSOB-UHFFFAOYSA-N
XLogP6.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one (CID 141154714) is 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one is Cc1cccc(C(=O)CCc2cn(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one?
The InChIKey is MGWUWSLYPJCSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-15(2)22-18(7-12-21(29)17-6-4-5-16(3)13-17)14-28(27-22)20-10-8-19(9-11-20)23(24,25)26/h4-6,8-11,13-15H,7,12H2,1-3H3.
What are the key properties of 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one?
1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one has a molecular weight of 400.44 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 141154714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).