[2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate

C25H26FN3O2 — CID 66919559

IUPAC[2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
SMILESCNC(=O)OC(CC1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1ccccc1
InChIInChI=1S/C25H26FN3O2/c1-17-13-22-19(16-28-29(22)21-11-9-20(26)10-12-21)14-25(17,2)15-23(31-24(30)27-3)18-7-5-4-6-8-18/h4-13,16,23H,14-15H2,1-3H3,(H,27,30)
InChIKeyVSODXBUZWQHHDD-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.46
Rot. Bonds5

About [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate

[2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate (PubChem CID 66919559) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
PubChem CID66919559
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name[2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
SMILESCNC(=O)OC(CC1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1ccccc1
InChIInChI=1S/C25H26FN3O2/c1-17-13-22-19(16-28-29(22)21-11-9-20(26)10-12-21)14-25(17,2)15-23(31-24(30)27-3)18-7-5-4-6-8-18/h4-13,16,23H,14-15H2,1-3H3,(H,27,30)
InChIKeyVSODXBUZWQHHDD-UHFFFAOYSA-N
XLogP5.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate?
The IUPAC name of [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate (CID 66919559) is [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate is CNC(=O)OC(CC1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1ccccc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate?
The InChIKey is VSODXBUZWQHHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-17-13-22-19(16-28-29(22)21-11-9-20(26)10-12-21)14-25(17,2)15-23(31-24(30)27-3)18-7-5-4-6-8-18/h4-13,16,23H,14-15H2,1-3H3,(H,27,30).
What are the key properties of [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate?
[2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate has a molecular weight of 419.50 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate is sourced from PubChem (CID 66919559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).