ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate

C16H17BrF2N2O3 — CID 155311286

IUPACethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)c(Br)c2)c1CC
InChIInChI=1S/C16H17BrF2N2O3/c1-4-12-14(15(22)23-5-2)9(3)20-21(12)10-6-7-13(11(17)8-10)24-16(18)19/h6-8,16H,4-5H2,1-3H3
InChIKeyVZDKXGFLFKSNCH-UHFFFAOYSA-N
MW403.22 g/mol
LogP4.28
Rot. Bonds6

About ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate

ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate (PubChem CID 155311286) has the molecular formula C16H17BrF2N2O3 and a molecular weight of 403.22 g/mol. Its IUPAC name is ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate
PubChem CID155311286
Molecular FormulaC16H17BrF2N2O3
Molecular Weight403.22 g/mol
Exact Mass402.04
IUPAC Nameethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)c(Br)c2)c1CC
InChIInChI=1S/C16H17BrF2N2O3/c1-4-12-14(15(22)23-5-2)9(3)20-21(12)10-6-7-13(11(17)8-10)24-16(18)19/h6-8,16H,4-5H2,1-3H3
InChIKeyVZDKXGFLFKSNCH-UHFFFAOYSA-N
XLogP4.28
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate
CID 163209376
ethyl 1-(3-bromo-2-pyridinyl)-5-ethyl-3-methylpyrazole-4-carboxylate
CID 150265683
ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate
CID 171011065
5-ethyl-1-(4-fluorophenyl)-3-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 42818350
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
ethyl 2-(2-bromo-4-methylphenoxy)-2-fluoroacetate
CID 79357029
ethyl 5-amino-3-methyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxylate
CID 23039896
ethyl 5-amino-1-(4-methoxyphenyl)-3-methylpyrazole-4-carboxylate
CID 135372866
ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
CID 171004576
ethyl 3-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267096

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate (CID 155311286) is ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(OC(F)F)c(Br)c2)c1CC.
What is the InChIKey of ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate?
The InChIKey is VZDKXGFLFKSNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2O3/c1-4-12-14(15(22)23-5-2)9(3)20-21(12)10-6-7-13(11(17)8-10)24-16(18)19/h6-8,16H,4-5H2,1-3H3.
What are the key properties of ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate?
ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate has a molecular weight of 403.22 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 155311286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).