ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

C14H13F3N2O4 — CID 66777939

IUPACethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OC
InChIInChI=1S/C14H13F3N2O4/c1-3-22-13(20)11-8-19(18-12(11)21-2)9-4-6-10(7-5-9)23-14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyYDLGFYVLRQBXCV-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.96
Rot. Bonds5

About ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (PubChem CID 66777939) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
PubChem CID66777939
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Nameethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OC
InChIInChI=1S/C14H13F3N2O4/c1-3-22-13(20)11-8-19(18-12(11)21-2)9-4-6-10(7-5-9)23-14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyYDLGFYVLRQBXCV-UHFFFAOYSA-N
XLogP2.96
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 138506113
3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
3-methoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 16809642
ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
CID 163934460
ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
CID 162044011
ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate
CID 28811414
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 171383554
3-chloro-4-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 130223137
ethyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 170266184
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (CID 66777939) is ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OC.
What is the InChIKey of ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The InChIKey is YDLGFYVLRQBXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-3-22-13(20)11-8-19(18-12(11)21-2)9-4-6-10(7-5-9)23-14(15,16)17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate has a molecular weight of 330.26 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 66777939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).