ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate

C16H15BrF2N2O3 — CID 166162225

IUPACethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2c(F)cccc2F)c(Br)c1C=COC
InChIInChI=1S/C16H15BrF2N2O3/c1-3-24-16(22)14-10(7-8-23-2)15(17)21(20-14)9-11-12(18)5-4-6-13(11)19/h4-8H,3,9H2,1-2H3
InChIKeySVLDQNFNETYLTB-UHFFFAOYSA-N
MW401.21 g/mol
LogP3.77
Rot. Bonds6

About ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate

ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate (PubChem CID 166162225) has the molecular formula C16H15BrF2N2O3 and a molecular weight of 401.21 g/mol. Its IUPAC name is ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
PubChem CID166162225
Molecular FormulaC16H15BrF2N2O3
Molecular Weight401.21 g/mol
Exact Mass400.02
IUPAC Nameethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2c(F)cccc2F)c(Br)c1C=COC
InChIInChI=1S/C16H15BrF2N2O3/c1-3-24-16(22)14-10(7-8-23-2)15(17)21(20-14)9-11-12(18)5-4-6-13(11)19/h4-8H,3,9H2,1-2H3
InChIKeySVLDQNFNETYLTB-UHFFFAOYSA-N
XLogP3.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate (CID 166162225) is ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2c(F)cccc2F)c(Br)c1C=COC.
What is the InChIKey of ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate?
The InChIKey is SVLDQNFNETYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N2O3/c1-3-24-16(22)14-10(7-8-23-2)15(17)21(20-14)9-11-12(18)5-4-6-13(11)19/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate?
ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate has a molecular weight of 401.21 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 166162225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).