benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C21H23F3N2O4 — CID 118383601

IUPACbenzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)C1CCC(n2ncc(C(=O)OCc3ccccc3)c2C(F)(F)F)CC1
InChIInChI=1S/C21H23F3N2O4/c1-2-29-19(27)15-8-10-16(11-9-15)26-18(21(22,23)24)17(12-25-26)20(28)30-13-14-6-4-3-5-7-14/h3-7,12,15-16H,2,8-11,13H2,1H3
InChIKeySGXJROQKVYEPEC-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.55
Rot. Bonds6

About benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118383601) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118383601
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Namebenzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)C1CCC(n2ncc(C(=O)OCc3ccccc3)c2C(F)(F)F)CC1
InChIInChI=1S/C21H23F3N2O4/c1-2-29-19(27)15-8-10-16(11-9-15)26-18(21(22,23)24)17(12-25-26)20(28)30-13-14-6-4-3-5-7-14/h3-7,12,15-16H,2,8-11,13H2,1H3
InChIKeySGXJROQKVYEPEC-UHFFFAOYSA-N
XLogP4.55
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 1-(4-ethoxycarbonylcyclohexyl)-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

Related Compounds

benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118383602
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
butyl 1-(4-ethoxycarbonylcyclohexyl)-5-methylpyrazole-4-carboxylate
CID 118398966
1-[(1S,3R,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118349845
benzyl 1-(4-acetyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylate
CID 118392135
ethyl 1-cyclopropyl-5-methylpyrazole-4-carboxylate
CID 58861331
ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118383601) is benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)C1CCC(n2ncc(C(=O)OCc3ccccc3)c2C(F)(F)F)CC1.
What is the InChIKey of benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SGXJROQKVYEPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-2-29-19(27)15-8-10-16(11-9-15)26-18(21(22,23)24)17(12-25-26)20(28)30-13-14-6-4-3-5-7-14/h3-7,12,15-16H,2,8-11,13H2,1H3.
What are the key properties of benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 424.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-ethoxycarbonylcyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118383601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).