4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile

C28H29ClFN3O — CID 45111212

IUPAC4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C28H29ClFN3O/c29-21-11-13-22(14-12-21)33-28(23-8-4-5-9-26(23)32-33)24(20-6-2-1-3-7-20)18-34-27-15-10-19(17-31)16-25(27)30/h10-16,20,24H,1-9,18H2
InChIKeyAHDOMOSOQALEHL-UHFFFAOYSA-N
MW478.01 g/mol
LogP7.16
Rot. Bonds6

About 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile

4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile (PubChem CID 45111212) has the molecular formula C28H29ClFN3O and a molecular weight of 478.01 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile
PubChem CID45111212
Molecular FormulaC28H29ClFN3O
Molecular Weight478.01 g/mol
Exact Mass477.20
IUPAC Name4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C28H29ClFN3O/c29-21-11-13-22(14-12-21)33-28(23-8-4-5-9-26(23)32-33)24(20-6-2-1-3-7-20)18-34-27-15-10-19(17-31)16-25(27)30/h10-16,20,24H,1-9,18H2
InChIKeyAHDOMOSOQALEHL-UHFFFAOYSA-N
XLogP7.16
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.01
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile (CID 45111212) is 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
The InChIKey is AHDOMOSOQALEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O/c29-21-11-13-22(14-12-21)33-28(23-8-4-5-9-26(23)32-33)24(20-6-2-1-3-7-20)18-34-27-15-10-19(17-31)16-25(27)30/h10-16,20,24H,1-9,18H2.
What are the key properties of 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile has a molecular weight of 478.01 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 45111212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).