4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile

C29H31ClFN3O — CID 53390441

IUPAC4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H31ClFN3O/c30-22-12-14-23(15-13-22)34-29(24-9-5-2-6-10-27(24)33-34)25(21-7-3-1-4-8-21)19-35-28-16-11-20(18-32)17-26(28)31/h11-17,21,25H,1-10,19H2
InChIKeyYWJXSNNTHCSOGW-UHFFFAOYSA-N
MW492.04 g/mol
LogP7.55
Rot. Bonds6

About 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile

4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile (PubChem CID 53390441) has the molecular formula C29H31ClFN3O and a molecular weight of 492.04 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile
PubChem CID53390441
Molecular FormulaC29H31ClFN3O
Molecular Weight492.04 g/mol
Exact Mass491.21
IUPAC Name4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H31ClFN3O/c30-22-12-14-23(15-13-22)34-29(24-9-5-2-6-10-27(24)33-34)25(21-7-3-1-4-8-21)19-35-28-16-11-20(18-32)17-26(28)31/h11-17,21,25H,1-10,19H2
InChIKeyYWJXSNNTHCSOGW-UHFFFAOYSA-N
XLogP7.55
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetamide
CID 141259798
methyl 4-[3-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-3-cyclohexyl-2-oxopropyl]-3-fluorobenzoate
CID 58451360
4-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)benzonitrile
CID 65348648
methyl 3-chloro-4-[[2-[2-(4-chlorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-2-cyclohexylacetyl]amino]benzoate
CID 67131191
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile
CID 57323604
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
CID 103793502
4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile (CID 53390441) is 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCC(c2c3c(nn2-c2ccc(Cl)cc2)CCCCC3)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
The InChIKey is YWJXSNNTHCSOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O/c30-22-12-14-23(15-13-22)34-29(24-9-5-2-6-10-27(24)33-34)25(21-7-3-1-4-8-21)19-35-28-16-11-20(18-32)17-26(28)31/h11-17,21,25H,1-10,19H2.
What are the key properties of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile?
4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile has a molecular weight of 492.04 g/mol, XLogP of 7.55, 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)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 53390441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).