ethane;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

C29H37F3N2O3 — CID 165116446

IUPACethane;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
SMILESCC.Cc1cc(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)nn2C(C)C)ccc1OC(C)(C)CO
InChIInChI=1S/C27H31F3N2O3.C2H6/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;1-2/h6-10,13-15,17,33H,11-12,16H2,1-5H3;1-2H3
InChIKeyRMLVQRPUTIUHLS-UHFFFAOYSA-N
MW518.62 g/mol
LogP7.45
Rot. Bonds9

About ethane;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

ethane;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 165116446) has the molecular formula C29H37F3N2O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID165116446
Molecular FormulaC29H37F3N2O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Nameethane;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
SMILESCC.Cc1cc(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)nn2C(C)C)ccc1OC(C)(C)CO
InChIInChI=1S/C27H31F3N2O3.C2H6/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;1-2/h6-10,13-15,17,33H,11-12,16H2,1-5H3;1-2H3
InChIKeyRMLVQRPUTIUHLS-UHFFFAOYSA-N
XLogP7.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 165116446) is ethane;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 ethane;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 ethane;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 CC.Cc1cc(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)nn2C(C)C)ccc1OC(C)(C)CO.
What is the InChIKey of ethane;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 RMLVQRPUTIUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3.C2H6/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;1-2/h6-10,13-15,17,33H,11-12,16H2,1-5H3;1-2H3.
What are the key properties of ethane;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?
ethane;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 518.62 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 165116446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).