1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one

C27H31F3N2O3 — CID 165116447

IUPAC1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one
SMILESCc1cc(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)nn2C(C)C)ccc1OC(C)(C)CO
InChIInChI=1S/C27H31F3N2O3/c1-17(2)32-22(15-23(31-32)19-6-9-21(10-7-19)27(28,29)30)11-12-24(34)20-8-13-25(18(3)14-20)35-26(4,5)16-33/h6-10,13-15,17,33H,11-12,16H2,1-5H3
InChIKeyQIOCZPGDXHPHJB-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.42
Rot. Bonds9

About 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one

1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one (PubChem CID 165116447) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one
PubChem CID165116447
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one
SMILESCc1cc(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)nn2C(C)C)ccc1OC(C)(C)CO
InChIInChI=1S/C27H31F3N2O3/c1-17(2)32-22(15-23(31-32)19-6-9-21(10-7-19)27(28,29)30)11-12-24(34)20-8-13-25(18(3)14-20)35-26(4,5)16-33/h6-10,13-15,17,33H,11-12,16H2,1-5H3
InChIKeyQIOCZPGDXHPHJB-UHFFFAOYSA-N
XLogP6.42
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one (CID 165116447) is 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one is Cc1cc(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)nn2C(C)C)ccc1OC(C)(C)CO.
What is the InChIKey of 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one?
The InChIKey is QIOCZPGDXHPHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-17(2)32-22(15-23(31-32)19-6-9-21(10-7-19)27(28,29)30)11-12-24(34)20-8-13-25(18(3)14-20)35-26(4,5)16-33/h6-10,13-15,17,33H,11-12,16H2,1-5H3.
What are the key properties of 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one?
1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one has a molecular weight of 488.55 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one is sourced from PubChem (CID 165116447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).