methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate

C18H13Cl2F3N2O2 — CID 15278602

IUPACmethyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate
SMILESCOC(=O)CCc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C18H13Cl2F3N2O2/c1-27-16(26)5-3-10-2-4-11-9-24-25(15(11)6-10)17-13(19)7-12(8-14(17)20)18(21,22)23/h2,4,6-9H,3,5H2,1H3
InChIKeyFIPFPCLJLOXUPF-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.46
Rot. Bonds4

About methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate

methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate (PubChem CID 15278602) has the molecular formula C18H13Cl2F3N2O2 and a molecular weight of 417.21 g/mol. Its IUPAC name is methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate
PubChem CID15278602
Molecular FormulaC18H13Cl2F3N2O2
Molecular Weight417.21 g/mol
Exact Mass416.03
IUPAC Namemethyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate
SMILESCOC(=O)CCc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C18H13Cl2F3N2O2/c1-27-16(26)5-3-10-2-4-11-9-24-25(15(11)6-10)17-13(19)7-12(8-14(17)20)18(21,22)23/h2,4,6-9H,3,5H2,1H3
InChIKeyFIPFPCLJLOXUPF-UHFFFAOYSA-N
XLogP5.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate?
The IUPAC name of methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate (CID 15278602) is methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate?
The canonical SMILES for methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate is COC(=O)CCc1ccc2cnn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2c1.
What is the InChIKey of methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate?
The InChIKey is FIPFPCLJLOXUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O2/c1-27-16(26)5-3-10-2-4-11-9-24-25(15(11)6-10)17-13(19)7-12(8-14(17)20)18(21,22)23/h2,4,6-9H,3,5H2,1H3.
What are the key properties of methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate?
methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate has a molecular weight of 417.21 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]propanoate is sourced from PubChem (CID 15278602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).