ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol

C42H40F6N4O3 — CID 162001059

IUPACethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol
SMILESCCOC(=O)Cn1ncc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)c1C.Cc1c(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)cnn1CCO
InChIInChI=1S/C22H21F3N2O2.C20H19F3N2O/c1-3-29-21(28)14-27-15(2)20(13-26-27)19-7-5-4-6-17(19)12-16-8-10-18(11-9-16)22(23,24)25;1-14-19(13-24-25(14)10-11-26)18-5-3-2-4-16(18)12-15-6-8-17(9-7-15)20(21,22)23/h4-11,13H,3,12,14H2,1-2H3;2-9,13,26H,10-12H2,1H3
InChIKeyYSFIMKVFSHZADP-UHFFFAOYSA-N
MW762.80 g/mol
LogP9.49
Rot. Bonds11

About ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol

ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol (PubChem CID 162001059) has the molecular formula C42H40F6N4O3 and a molecular weight of 762.80 g/mol. Its IUPAC name is ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Nameethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol
PubChem CID162001059
Molecular FormulaC42H40F6N4O3
Molecular Weight762.80 g/mol
Exact Mass762.30
IUPAC Nameethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol
SMILESCCOC(=O)Cn1ncc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)c1C.Cc1c(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)cnn1CCO
InChIInChI=1S/C22H21F3N2O2.C20H19F3N2O/c1-3-29-21(28)14-27-15(2)20(13-26-27)19-7-5-4-6-17(19)12-16-8-10-18(11-9-16)22(23,24)25;1-14-19(13-24-25(14)10-11-26)18-5-3-2-4-16(18)12-15-6-8-17(9-7-15)20(21,22)23/h4-11,13H,3,12,14H2,1-2H3;2-9,13,26H,10-12H2,1H3
InChIKeyYSFIMKVFSHZADP-UHFFFAOYSA-N
XLogP9.49
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.80
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol?
The IUPAC name of ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol (CID 162001059) is ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol?
The canonical SMILES for ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol is CCOC(=O)Cn1ncc(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)c1C.Cc1c(-c2ccccc2Cc2ccc(C(F)(F)F)cc2)cnn1CCO.
What is the InChIKey of ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol?
The InChIKey is YSFIMKVFSHZADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2.C20H19F3N2O/c1-3-29-21(28)14-27-15(2)20(13-26-27)19-7-5-4-6-17(19)12-16-8-10-18(11-9-16)22(23,24)25;1-14-19(13-24-25(14)10-11-26)18-5-3-2-4-16(18)12-15-6-8-17(9-7-15)20(21,22)23/h4-11,13H,3,12,14H2,1-2H3;2-9,13,26H,10-12H2,1H3.
What are the key properties of ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol?
ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol has a molecular weight of 762.80 g/mol, XLogP of 9.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]acetate;2-[5-methyl-4-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 162001059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).