(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid

C19H13Cl2F3N2O2 — CID 11597136

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C19H13Cl2F3N2O2/c1-10(18(27)28)6-16-14-5-3-12(19(22,23)24)7-17(14)26(25-16)9-11-2-4-13(20)8-15(11)21/h2-8H,9H2,1H3,(H,27,28)/b10-6+
InChIKeyNRQKXNZLKVAVOL-UXBLZVDNSA-N
MW429.23 g/mol
LogP5.90
Rot. Bonds4

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid (PubChem CID 11597136) has the molecular formula C19H13Cl2F3N2O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid
PubChem CID11597136
Molecular FormulaC19H13Cl2F3N2O2
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12)C(=O)O
InChIInChI=1S/C19H13Cl2F3N2O2/c1-10(18(27)28)6-16-14-5-3-12(19(22,23)24)7-17(14)26(25-16)9-11-2-4-13(20)8-15(11)21/h2-8H,9H2,1H3,(H,27,28)/b10-6+
InChIKeyNRQKXNZLKVAVOL-UXBLZVDNSA-N
XLogP5.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid (CID 11597136) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid is C/C(=C\c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12)C(=O)O.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid?
The InChIKey is NRQKXNZLKVAVOL-UXBLZVDNSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2/c1-10(18(27)28)6-16-14-5-3-12(19(22,23)24)7-17(14)26(25-16)9-11-2-4-13(20)8-15(11)21/h2-8H,9H2,1H3,(H,27,28)/b10-6+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylprop-2-enoic acid has a molecular weight of 429.23 g/mol, XLogP of 5.90, 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)indazol-3-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 11597136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).