5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane

C37H42F4N4O — CID 166076730

IUPAC5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane
SMILESCCC.CCC.COc1cc(-c2cc(F)c(C)c(F)c2)cc2cn(C)nc12.Cc1c(F)cc(-c2cccc3c2cnn3C)cc1F
InChIInChI=1S/C16H14F2N2O.C15H12F2N2.2C3H8/c1-9-13(17)5-11(6-14(9)18)10-4-12-8-20(2)19-16(12)15(7-10)21-3;1-9-13(16)6-10(7-14(9)17)11-4-3-5-15-12(11)8-18-19(15)2;2*1-3-2/h4-8H,1-3H3;3-8H,1-2H3;2*3H2,1-2H3
InChIKeyVDPPPQAFEYYIPU-UHFFFAOYSA-N
MW634.76 g/mol
LogP10.50
Rot. Bonds3

About 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane

5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane (PubChem CID 166076730) has the molecular formula C37H42F4N4O and a molecular weight of 634.76 g/mol. Its IUPAC name is 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane.

Molecular Properties

Compound Name5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane
PubChem CID166076730
Molecular FormulaC37H42F4N4O
Molecular Weight634.76 g/mol
Exact Mass634.33
IUPAC Name5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane
SMILESCCC.CCC.COc1cc(-c2cc(F)c(C)c(F)c2)cc2cn(C)nc12.Cc1c(F)cc(-c2cccc3c2cnn3C)cc1F
InChIInChI=1S/C16H14F2N2O.C15H12F2N2.2C3H8/c1-9-13(17)5-11(6-14(9)18)10-4-12-8-20(2)19-16(12)15(7-10)21-3;1-9-13(16)6-10(7-14(9)17)11-4-3-5-15-12(11)8-18-19(15)2;2*1-3-2/h4-8H,1-3H3;3-8H,1-2H3;2*3H2,1-2H3
InChIKeyVDPPPQAFEYYIPU-UHFFFAOYSA-N
XLogP10.50
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane?
The IUPAC name of 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane (CID 166076730) is 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane.
What is the SMILES notation for 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane?
The canonical SMILES for 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane is CCC.CCC.COc1cc(-c2cc(F)c(C)c(F)c2)cc2cn(C)nc12.Cc1c(F)cc(-c2cccc3c2cnn3C)cc1F.
What is the InChIKey of 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane?
The InChIKey is VDPPPQAFEYYIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O.C15H12F2N2.2C3H8/c1-9-13(17)5-11(6-14(9)18)10-4-12-8-20(2)19-16(12)15(7-10)21-3;1-9-13(16)6-10(7-14(9)17)11-4-3-5-15-12(11)8-18-19(15)2;2*1-3-2/h4-8H,1-3H3;3-8H,1-2H3;2*3H2,1-2H3.
What are the key properties of 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane?
5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane has a molecular weight of 634.76 g/mol, XLogP of 10.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoro-4-methylphenyl)-7-methoxy-2-methylindazole;4-(3,5-difluoro-4-methylphenyl)-1-methylindazole;propane is sourced from PubChem (CID 166076730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).