[4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C15H13F5N2O4 — CID 86826541

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOc1cc(COC(=O)c2cn(C)nc2C(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C15H13F5N2O4/c1-22-6-9(12(21-22)15(18,19)20)13(23)25-7-8-3-4-10(26-14(16)17)11(5-8)24-2/h3-6,14H,7H2,1-2H3
InChIKeyGALDGBNVYYCSNX-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.41
Rot. Bonds6

About [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

[4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 86826541) has the molecular formula C15H13F5N2O4 and a molecular weight of 380.27 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID86826541
Molecular FormulaC15H13F5N2O4
Molecular Weight380.27 g/mol
Exact Mass380.08
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOc1cc(COC(=O)c2cn(C)nc2C(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C15H13F5N2O4/c1-22-6-9(12(21-22)15(18,19)20)13(23)25-7-8-3-4-10(26-14(16)17)11(5-8)24-2/h3-6,14H,7H2,1-2H3
InChIKeyGALDGBNVYYCSNX-UHFFFAOYSA-N
XLogP3.41
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133924
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
CID 78805538
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-acetamido-3-methylbenzoate
CID 24602070
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3-(4-methylpyrazol-1-yl)propanoate
CID 60554501
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46818176
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55702146
[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676106
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46818570
(4-methylsulfanylphenyl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 4858469
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78805042
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8898861

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 86826541) is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is COc1cc(COC(=O)c2cn(C)nc2C(F)(F)F)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is GALDGBNVYYCSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N2O4/c1-22-6-9(12(21-22)15(18,19)20)13(23)25-7-8-3-4-10(26-14(16)17)11(5-8)24-2/h3-6,14H,7H2,1-2H3.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 380.27 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 86826541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).