4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile

C27H27ClFN3O — CID 53390253

IUPAC4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C27H27ClFN3O/c28-20-10-12-21(13-11-20)32-27(22-7-4-8-25(22)31-32)23(19-5-2-1-3-6-19)17-33-26-14-9-18(16-30)15-24(26)29/h9-15,19,23H,1-8,17H2
InChIKeySDNGGQDXRDFBIP-UHFFFAOYSA-N
MW463.98 g/mol
LogP6.77
Rot. Bonds6

About 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile

4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile (PubChem CID 53390253) has the molecular formula C27H27ClFN3O and a molecular weight of 463.98 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile
PubChem CID53390253
Molecular FormulaC27H27ClFN3O
Molecular Weight463.98 g/mol
Exact Mass463.18
IUPAC Name4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C27H27ClFN3O/c28-20-10-12-21(13-11-20)32-27(22-7-4-8-25(22)31-32)23(19-5-2-1-3-6-19)17-33-26-14-9-18(16-30)15-24(26)29/h9-15,19,23H,1-8,17H2
InChIKeySDNGGQDXRDFBIP-UHFFFAOYSA-N
XLogP6.77
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.98
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10360688
CID 10360688
CID 145432966
CID 145432966
CID 129842690
CID 129842690
CID 86200541
CID 86200541
CID 280872
CID 280872
CID 178419555
CID 178419555
CID 10020931
CID 10020931
CID 45111056
CID 45111056
CID 45111210
CID 45111210
CID 45111212
CID 45111212
CID 53390437
CID 53390437
CID 53390441
CID 53390441

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile (CID 53390253) is 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCC3)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
The InChIKey is SDNGGQDXRDFBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O/c28-20-10-12-21(13-11-20)32-27(22-7-4-8-25(22)31-32)23(19-5-2-1-3-6-19)17-33-26-14-9-18(16-30)15-24(26)29/h9-15,19,23H,1-8,17H2.
What are the key properties of 4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
4-[2-[2-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile has a molecular weight of 463.98 g/mol, XLogP of 6.77, 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)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 53390253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).