methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate

C15H10BrCl3F2N2O3 — CID 15277993

IUPACmethyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(Br)=C/c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H10BrCl3F2N2O3/c1-23-13(26-15(20)21)11(19)12(22-23)7-3-6(9(17)5-10(7)18)4-8(16)14(24)25-2/h3-5,15H,1-2H3/b8-4-
InChIKeyPTYXADWOVPBKFX-YWEYNIOJSA-N
MW490.52 g/mol
LogP5.56
Rot. Bonds5

About methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate

methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate (PubChem CID 15277993) has the molecular formula C15H10BrCl3F2N2O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
PubChem CID15277993
Molecular FormulaC15H10BrCl3F2N2O3
Molecular Weight490.52 g/mol
Exact Mass487.89
IUPAC Namemethyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C(Br)=C/c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H10BrCl3F2N2O3/c1-23-13(26-15(20)21)11(19)12(22-23)7-3-6(9(17)5-10(7)18)4-8(16)14(24)25-2/h3-5,15H,1-2H3/b8-4-
InChIKeyPTYXADWOVPBKFX-YWEYNIOJSA-N
XLogP5.56
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate (CID 15277993) is methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate is COC(=O)/C(Br)=C/c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
The InChIKey is PTYXADWOVPBKFX-YWEYNIOJSA-N. The full InChI is InChI=1S/C15H10BrCl3F2N2O3/c1-23-13(26-15(20)21)11(19)12(22-23)7-3-6(9(17)5-10(7)18)4-8(16)14(24)25-2/h3-5,15H,1-2H3/b8-4-.
What are the key properties of methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate has a molecular weight of 490.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-bromo-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 15277993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).