(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid

C18H13Cl2F3N2O2 — CID 148655962

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2c1=CCC(C(F)(F)F)C=2
InChIInChI=1S/C18H13Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1,3-8,11H,2,9H2,(H,26,27)/b6-5+
InChIKeyNMVOBPKXQLQXJJ-AATRIKPKSA-N
MW417.21 g/mol
LogP3.48
Rot. Bonds4

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid (PubChem CID 148655962) has the molecular formula C18H13Cl2F3N2O2 and a molecular weight of 417.21 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid
PubChem CID148655962
Molecular FormulaC18H13Cl2F3N2O2
Molecular Weight417.21 g/mol
Exact Mass416.03
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2c1=CCC(C(F)(F)F)C=2
InChIInChI=1S/C18H13Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1,3-8,11H,2,9H2,(H,26,27)/b6-5+
InChIKeyNMVOBPKXQLQXJJ-AATRIKPKSA-N
XLogP3.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-3-yl]prop-2-enoic acid
CID 68913179
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
CID 11682309
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 66888344
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-en-1-ol
CID 66887451
(E)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 39150558
(E)-3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 142719645
2-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]acetic acid
CID 11711124
3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
CID 69403241
(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
CID 68551880
(E)-4-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]but-3-en-1-ol
CID 69401696
methyl 3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoate
CID 76717745
2-(2,4-dichlorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105088329

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid (CID 148655962) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2c1=CCC(C(F)(F)F)C=2.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid?
The InChIKey is NMVOBPKXQLQXJJ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1,3-8,11H,2,9H2,(H,26,27)/b6-5+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid has a molecular weight of 417.21 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-5,6-dihydroindazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 148655962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).