3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile

C33H23N5O — CID 134841374

IUPAC3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3cccc(C#N)c3)n3nc(-c4ccccc4)c(-c4cccc(C#N)c4)c3n2C)cc1
InChIInChI=1S/C33H23N5O/c1-37-31(25-14-16-28(39-2)17-15-25)32(27-13-7-9-23(19-27)21-35)38-33(37)29(26-12-6-8-22(18-26)20-34)30(36-38)24-10-4-3-5-11-24/h3-19H,1-2H3
InChIKeyCWASQQJMUGXJAF-UHFFFAOYSA-N
MW505.58 g/mol
LogP7.09
Rot. Bonds5

About 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile

3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile (PubChem CID 134841374) has the molecular formula C33H23N5O and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile
PubChem CID134841374
Molecular FormulaC33H23N5O
Molecular Weight505.58 g/mol
Exact Mass505.19
IUPAC Name3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3cccc(C#N)c3)n3nc(-c4ccccc4)c(-c4cccc(C#N)c4)c3n2C)cc1
InChIInChI=1S/C33H23N5O/c1-37-31(25-14-16-28(39-2)17-15-25)32(27-13-7-9-23(19-27)21-35)38-33(37)29(26-12-6-8-22(18-26)20-34)30(36-38)24-10-4-3-5-11-24/h3-19H,1-2H3
InChIKeyCWASQQJMUGXJAF-UHFFFAOYSA-N
XLogP7.09
TPSA79.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Methoxyphenyl)-1-methyl-6-phenyl-3-pyridin-4-ylimidazo[2,1-e]pyrazole
CID 102313335
4-[[2-(4-Methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
CID 118710922
6-(4-Methoxyphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-diphenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 164617299
6-(4-Methoxyphenyl)-1,3-diphenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 164620142
1-(1,3-diphenyl-1H-pyrazol-5-yl)-2-(4-methoxyphenyl)-1H-benzimidazole
CID 2836105
3-[3-(4-Methoxyphenyl)-5-[2-(trifluoromethyl)benzimidazol-1-yl]pyrazol-1-yl]propanenitrile
CID 2999471
4-[[2-(4-Methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
CID 118710901
2-(4-Methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
CID 118710903
2-(4-Methoxyphenyl)-1-methyl-6-phenyl-7-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
CID 118710919
2-(4-Methoxyphenyl)-1-methyl-7-(3-methylphenyl)-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
CID 118710921
4-[[2-(4-Methoxyphenyl)-1-methyl-6-phenyl-3-pyridin-4-ylimidazo[2,1-e]pyrazol-7-yl]methyl]morpholine
CID 118710928
3-(4-Methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
CID 118710929

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile?
The IUPAC name of 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile (CID 134841374) is 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile.
What is the SMILES notation for 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile?
The canonical SMILES for 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile is COc1ccc(-c2c(-c3cccc(C#N)c3)n3nc(-c4ccccc4)c(-c4cccc(C#N)c4)c3n2C)cc1.
What is the InChIKey of 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile?
The InChIKey is CWASQQJMUGXJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O/c1-37-31(25-14-16-28(39-2)17-15-25)32(27-13-7-9-23(19-27)21-35)38-33(37)29(26-12-6-8-22(18-26)20-34)30(36-38)24-10-4-3-5-11-24/h3-19H,1-2H3.
What are the key properties of 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile?
3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile has a molecular weight of 505.58 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyanophenyl)-2-(4-methoxyphenyl)-1-methyl-6-phenylimidazo[2,1-e]pyrazol-7-yl]benzonitrile is sourced from PubChem (CID 134841374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).