methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate

C19H14Cl2F2N2O2 — CID 11661519

IUPACmethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12
InChIInChI=1S/C19H14Cl2F2N2O2/c1-27-18(26)7-6-16-14-5-3-11(19(22)23)8-17(14)25(24-16)10-12-2-4-13(20)9-15(12)21/h2-9,19H,10H2,1H3/b7-6+
InChIKeyBODKTWGXVGEGKP-VOTSOKGWSA-N
MW411.24 g/mol
LogP5.52
Rot. Bonds5

About methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate

methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate (PubChem CID 11661519) has the molecular formula C19H14Cl2F2N2O2 and a molecular weight of 411.24 g/mol. Its IUPAC name is methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
PubChem CID11661519
Molecular FormulaC19H14Cl2F2N2O2
Molecular Weight411.24 g/mol
Exact Mass410.04
IUPAC Namemethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12
InChIInChI=1S/C19H14Cl2F2N2O2/c1-27-18(26)7-6-16-14-5-3-11(19(22)23)8-17(14)25(24-16)10-12-2-4-13(20)9-15(12)21/h2-9,19H,10H2,1H3/b7-6+
InChIKeyBODKTWGXVGEGKP-VOTSOKGWSA-N
XLogP5.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.24
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate (CID 11661519) is methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate is COC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12.
What is the InChIKey of methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate?
The InChIKey is BODKTWGXVGEGKP-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14Cl2F2N2O2/c1-27-18(26)7-6-16-14-5-3-11(19(22)23)8-17(14)25(24-16)10-12-2-4-13(20)9-15(12)21/h2-9,19H,10H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate?
methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate has a molecular weight of 411.24 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate is sourced from PubChem (CID 11661519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).