4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile

C27H27N5O — CID 73331287

IUPAC4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile
SMILESCCc1nc(C)c(C)n1[C@@H]1Cc2nn(-c3ccccc3OC)c(-c3ccc(C#N)cc3)c2C1
InChIInChI=1S/C27H27N5O/c1-5-26-29-17(2)18(3)31(26)21-14-22-23(15-21)30-32(24-8-6-7-9-25(24)33-4)27(22)20-12-10-19(16-28)11-13-20/h6-13,21H,5,14-15H2,1-4H3/t21-/m0/s1
InChIKeyZEGIXIZAIAFPTG-NRFANRHFSA-N
MW437.55 g/mol
LogP5.14
Rot. Bonds5

About 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile

4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile (PubChem CID 73331287) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile
PubChem CID73331287
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile
SMILESCCc1nc(C)c(C)n1[C@@H]1Cc2nn(-c3ccccc3OC)c(-c3ccc(C#N)cc3)c2C1
InChIInChI=1S/C27H27N5O/c1-5-26-29-17(2)18(3)31(26)21-14-22-23(15-21)30-32(24-8-6-7-9-25(24)33-4)27(22)20-12-10-19(16-28)11-13-20/h6-13,21H,5,14-15H2,1-4H3/t21-/m0/s1
InChIKeyZEGIXIZAIAFPTG-NRFANRHFSA-N
XLogP5.14
TPSA68.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 102357682
(4R,6R)-3'-(4-chlorophenyl)-2'-(2-methoxyphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-4,6-dihydrocyclopenta[c]pyrazole]
CID 73331855
4-[5-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]benzonitrile
CID 141141752
[3-(4-chlorophenyl)-2-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methyl-methylcarbamic acid
CID 150509723
2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104715332
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
1-(2-methoxyphenyl)-3-methyl-5-(4-methylphenyl)pyrazole-4-carboxylic acid
CID 82072143
5-ethyl-1-(2-methoxyphenyl)tetrazole
CID 23117976
4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863109
[3-(4-chlorophenyl)-2-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]methylcarbamic acid
CID 141418043
4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
CID 57057404
tert-butyl N-[2-[3-(4-chlorophenyl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]ethyl]carbamate;2-[3-(4-chlorophenyl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]ethanamine;N-[2-[3-(4-chlorophenyl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-5-yl]ethyl]methanesulfonamide
CID 157155668

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile (CID 73331287) is 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile is CCc1nc(C)c(C)n1[C@@H]1Cc2nn(-c3ccccc3OC)c(-c3ccc(C#N)cc3)c2C1.
What is the InChIKey of 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile?
The InChIKey is ZEGIXIZAIAFPTG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27N5O/c1-5-26-29-17(2)18(3)31(26)21-14-22-23(15-21)30-32(24-8-6-7-9-25(24)33-4)27(22)20-12-10-19(16-28)11-13-20/h6-13,21H,5,14-15H2,1-4H3/t21-/m0/s1.
What are the key properties of 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile?
4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile has a molecular weight of 437.55 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(2-ethyl-4,5-dimethylimidazol-1-yl)-2-(2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 73331287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).