methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate

C17H11ClF4N2O2 — CID 11646737

IUPACmethyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H11ClF4N2O2/c1-26-16(25)15-12-5-3-10(17(20,21)22)6-14(12)24(23-15)8-9-2-4-11(19)7-13(9)18/h2-7H,8H2,1H3
InChIKeyBLOBQTKGNDRMOJ-UHFFFAOYSA-N
MW386.73 g/mol
LogP4.68
Rot. Bonds3

About methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate

methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate (PubChem CID 11646737) has the molecular formula C17H11ClF4N2O2 and a molecular weight of 386.73 g/mol. Its IUPAC name is methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
PubChem CID11646737
Molecular FormulaC17H11ClF4N2O2
Molecular Weight386.73 g/mol
Exact Mass386.04
IUPAC Namemethyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(F)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H11ClF4N2O2/c1-26-16(25)15-12-5-3-10(17(20,21)22)6-14(12)24(23-15)8-9-2-4-11(19)7-13(9)18/h2-7H,8H2,1H3
InChIKeyBLOBQTKGNDRMOJ-UHFFFAOYSA-N
XLogP4.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.73
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate (CID 11646737) is methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(F)cc2Cl)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate?
The InChIKey is BLOBQTKGNDRMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O2/c1-26-16(25)15-12-5-3-10(17(20,21)22)6-14(12)24(23-15)8-9-2-4-11(19)7-13(9)18/h2-7H,8H2,1H3.
What are the key properties of methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate?
methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate has a molecular weight of 386.73 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate is sourced from PubChem (CID 11646737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).