3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid

C18H11Cl2F3N2O3 — CID 142719652

IUPAC3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1nn(C(F)(F)F)c2cccc(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C18H11Cl2F3N2O3/c19-10-5-4-8(11(20)7-10)6-9-2-1-3-12-13(9)14(15-16(28-15)17(26)27)24-25(12)18(21,22)23/h1-5,7,15-16H,6H2,(H,26,27)
InChIKeyRTFZPIYKMRDSOV-UHFFFAOYSA-N
MW431.20 g/mol
LogP4.93
Rot. Bonds4

About 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid

3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid (PubChem CID 142719652) has the molecular formula C18H11Cl2F3N2O3 and a molecular weight of 431.20 g/mol. Its IUPAC name is 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid
PubChem CID142719652
Molecular FormulaC18H11Cl2F3N2O3
Molecular Weight431.20 g/mol
Exact Mass430.01
IUPAC Name3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1nn(C(F)(F)F)c2cccc(Cc3ccc(Cl)cc3Cl)c12
InChIInChI=1S/C18H11Cl2F3N2O3/c19-10-5-4-8(11(20)7-10)6-9-2-1-3-12-13(9)14(15-16(28-15)17(26)27)24-25(12)18(21,22)23/h1-5,7,15-16H,6H2,(H,26,27)
InChIKeyRTFZPIYKMRDSOV-UHFFFAOYSA-N
XLogP4.93
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.20
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid (CID 142719652) is 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid is O=C(O)C1OC1c1nn(C(F)(F)F)c2cccc(Cc3ccc(Cl)cc3Cl)c12.
What is the InChIKey of 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid?
The InChIKey is RTFZPIYKMRDSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O3/c19-10-5-4-8(11(20)7-10)6-9-2-1-3-12-13(9)14(15-16(28-15)17(26)27)24-25(12)18(21,22)23/h1-5,7,15-16H,6H2,(H,26,27).
What are the key properties of 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid?
3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid has a molecular weight of 431.20 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dichlorophenyl)methyl]-1-(trifluoromethyl)indazol-3-yl]oxirane-2-carboxylic acid is sourced from PubChem (CID 142719652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).