4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

C27H31N3O — CID 145029463

IUPAC4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCCC1CCC(CCOc2cc(-c3ccc(C)cc3)n(-c3ccc(C#N)cc3)n2)CC1
InChIInChI=1S/C27H31N3O/c1-3-21-6-8-22(9-7-21)16-17-31-27-18-26(24-12-4-20(2)5-13-24)30(29-27)25-14-10-23(19-28)11-15-25/h4-5,10-15,18,21-22H,3,6-9,16-17H2,1-2H3
InChIKeyXQIZFZSWQVRVAX-UHFFFAOYSA-N
MW413.57 g/mol
LogP6.70
Rot. Bonds7

About 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (PubChem CID 145029463) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
PubChem CID145029463
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCCC1CCC(CCOc2cc(-c3ccc(C)cc3)n(-c3ccc(C#N)cc3)n2)CC1
InChIInChI=1S/C27H31N3O/c1-3-21-6-8-22(9-7-21)16-17-31-27-18-26(24-12-4-20(2)5-13-24)30(29-27)25-14-10-23(19-28)11-15-25/h4-5,10-15,18,21-22H,3,6-9,16-17H2,1-2H3
InChIKeyXQIZFZSWQVRVAX-UHFFFAOYSA-N
XLogP6.70
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 90392328
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 138473561
4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]benzonitrile
CID 21090930
4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 146728925
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
tert-butyl 3-[[[1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 118917307
tert-butyl (3S)-3-[[[1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 121289768
3-methoxy-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazole
CID 173202359
1-(4-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carbonitrile
CID 82220313
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727324

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (CID 145029463) is 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is CCC1CCC(CCOc2cc(-c3ccc(C)cc3)n(-c3ccc(C#N)cc3)n2)CC1.
What is the InChIKey of 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is XQIZFZSWQVRVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-3-21-6-8-22(9-7-21)16-17-31-27-18-26(24-12-4-20(2)5-13-24)30(29-27)25-14-10-23(19-28)11-15-25/h4-5,10-15,18,21-22H,3,6-9,16-17H2,1-2H3.
What are the key properties of 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile has a molecular weight of 413.57 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 145029463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).