ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C21H23F3N2O3 — CID 130209407

IUPACethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3=C(CO)CCC(C)C3)c2)c1C(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-3-29-20(28)18-11-25-26(19(18)21(22,23)24)16-6-4-5-14(10-16)17-9-13(2)7-8-15(17)12-27/h4-6,10-11,13,27H,3,7-9,12H2,1-2H3
InChIKeyCSLRTZHIAKGTDY-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.63
Rot. Bonds5

About ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 130209407) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID130209407
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Nameethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3=C(CO)CCC(C)C3)c2)c1C(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-3-29-20(28)18-11-25-26(19(18)21(22,23)24)16-6-4-5-14(10-16)17-9-13(2)7-8-15(17)12-27/h4-6,10-11,13,27H,3,7-9,12H2,1-2H3
InChIKeyCSLRTZHIAKGTDY-UHFFFAOYSA-N
XLogP4.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 130209407) is ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3=C(CO)CCC(C)C3)c2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CSLRTZHIAKGTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-3-29-20(28)18-11-25-26(19(18)21(22,23)24)16-6-4-5-14(10-16)17-9-13(2)7-8-15(17)12-27/h4-6,10-11,13,27H,3,7-9,12H2,1-2H3.
What are the key properties of ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 408.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(hydroxymethyl)-5-methylcyclohexen-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 130209407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).