ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate

C15H19F3N2O3 — CID 147822400

IUPACethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(COc2cc(C(F)(F)F)[nH]n2)CC=C(C)CC1
InChIInChI=1S/C15H19F3N2O3/c1-3-22-13(21)14(6-4-10(2)5-7-14)9-23-12-8-11(19-20-12)15(16,17)18/h4,8H,3,5-7,9H2,1-2H3,(H,19,20)
InChIKeyHPMJRIJHVUWHFQ-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.49
Rot. Bonds5

About ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate

ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate (PubChem CID 147822400) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate
PubChem CID147822400
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Nameethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(COc2cc(C(F)(F)F)[nH]n2)CC=C(C)CC1
InChIInChI=1S/C15H19F3N2O3/c1-3-22-13(21)14(6-4-10(2)5-7-14)9-23-12-8-11(19-20-12)15(16,17)18/h4,8H,3,5-7,9H2,1-2H3,(H,19,20)
InChIKeyHPMJRIJHVUWHFQ-UHFFFAOYSA-N
XLogP3.49
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 130300261
ethyl 1-[(5-methylsulfanyl-1,2,4-thiadiazol-3-yl)oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 130300271
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propylcarbamate
CID 20535918
ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 18318111
ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate
CID 101350692
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propan-2-ylcarbamate
CID 20535912
5-methoxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pentanamide
CID 71847755
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-cyclopropylcarbamate
CID 20535943
ethyl 1,4-dimethyl-7-triethylsilyloxycyclohept-3-ene-1-carboxylate
CID 10925446
3-bromo-5-(trifluoromethyl)-1H-pyrazole;ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 158671385

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate (CID 147822400) is ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1(COc2cc(C(F)(F)F)[nH]n2)CC=C(C)CC1.
What is the InChIKey of ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is HPMJRIJHVUWHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-3-22-13(21)14(6-4-10(2)5-7-14)9-23-12-8-11(19-20-12)15(16,17)18/h4,8H,3,5-7,9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate?
ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 332.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxymethyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 147822400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).