ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate

C17H12Cl3F2N3O3 — CID 57065413

IUPACethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3F2N3O3/c1-3-27-16(26)9(7-23)4-8-5-10(12(19)6-11(8)18)14-13(20)15(25(2)24-14)28-17(21)22/h4-6,17H,3H2,1-2H3
InChIKeyFMSKUHDFWFCJOQ-UHFFFAOYSA-N
MW450.66 g/mol
LogP5.12
Rot. Bonds6

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

ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate (PubChem CID 57065413) has the molecular formula C17H12Cl3F2N3O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
PubChem CID57065413
Molecular FormulaC17H12Cl3F2N3O3
Molecular Weight450.66 g/mol
Exact Mass448.99
IUPAC Nameethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl3F2N3O3/c1-3-27-16(26)9(7-23)4-8-5-10(12(19)6-11(8)18)14-13(20)15(25(2)24-14)28-17(21)22/h4-6,17H,3H2,1-2H3
InChIKeyFMSKUHDFWFCJOQ-UHFFFAOYSA-N
XLogP5.12
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 152757147
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
CID 15672172
1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid
CID 173313258
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
2,4-dichloro-5-[5-(difluoromethoxy)-4-fluoro-1-methylpyrazol-3-yl]-N-methoxybenzamide
CID 21254039
ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865890
3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 2389793
3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389783
[1-bromo-2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-methylphenyl]ethyl]-dimethyl-methylidene-λ5-phosphane
CID 59933051
ethyl (E)-3-(2-chloro-7-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865889
4-chloro-3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate (CID 57065413) is ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
The InChIKey is FMSKUHDFWFCJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3F2N3O3/c1-3-27-16(26)9(7-23)4-8-5-10(12(19)6-11(8)18)14-13(20)15(25(2)24-14)28-17(21)22/h4-6,17H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate?
ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate has a molecular weight of 450.66 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 57065413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).