ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate

C17H17F3N2O3 — CID 90277058

IUPACethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(OC(F)(F)F)ccc2C2CC2)n(C)n1
InChIInChI=1S/C17H17F3N2O3/c1-3-24-16(23)14-9-15(22(2)21-14)13-8-11(25-17(18,19)20)6-7-12(13)10-4-5-10/h6-10H,3-5H2,1-2H3
InChIKeyMPJHTBDZFMLWPR-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.04
Rot. Bonds5

About ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate

ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate (PubChem CID 90277058) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
PubChem CID90277058
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Nameethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(OC(F)(F)F)ccc2C2CC2)n(C)n1
InChIInChI=1S/C17H17F3N2O3/c1-3-24-16(23)14-9-15(22(2)21-14)13-8-11(25-17(18,19)20)6-7-12(13)10-4-5-10/h6-10H,3-5H2,1-2H3
InChIKeyMPJHTBDZFMLWPR-UHFFFAOYSA-N
XLogP4.04
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(6-cyclopropyl-4-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate
CID 118148827
ethyl 5-(3-cyclopropyl-1-methylpyrazol-5-yl)-1-methylpyrazole-3-carboxylate
CID 118617465
ethyl 5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 42878869
ethyl 5-[4-(cyclohexylcarbamoyloxy)phenyl]-1-methylpyrazole-3-carboxylate
CID 118736176
ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
CID 42878867
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617
ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
CID 57428257
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
ethyl 5-(3,5-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 75176283
ethyl 1-[2-methyl-4-(trifluoromethoxy)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
CID 118209184
carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
CID 160757130

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate (CID 90277058) is ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cc(OC(F)(F)F)ccc2C2CC2)n(C)n1.
What is the InChIKey of ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is MPJHTBDZFMLWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-3-24-16(23)14-9-15(22(2)21-14)13-8-11(25-17(18,19)20)6-7-12(13)10-4-5-10/h6-10H,3-5H2,1-2H3.
What are the key properties of ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-cyclopropyl-5-(trifluoromethoxy)phenyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 90277058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).