4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

C30H36N6O2 — CID 46091112

IUPAC4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
SMILESCc1cc(C(=O)N2CCN(CC(OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)n(C)n1
InChIInChI=1S/C30H36N6O2/c1-23-18-28(33(2)32-23)30(37)36-16-14-34(15-17-36)21-29(38-22-25-10-8-24(20-31)9-11-25)26-6-5-7-27(19-26)35-12-3-4-13-35/h5-11,18-19,29H,3-4,12-17,21-22H2,1-2H3
InChIKeyCXBPRUDQOAIDBX-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.92
Rot. Bonds8

About 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (PubChem CID 46091112) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
PubChem CID46091112
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
SMILESCc1cc(C(=O)N2CCN(CC(OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)n(C)n1
InChIInChI=1S/C30H36N6O2/c1-23-18-28(33(2)32-23)30(37)36-16-14-34(15-17-36)21-29(38-22-25-10-8-24(20-31)9-11-25)26-6-5-7-27(19-26)35-12-3-4-13-35/h5-11,18-19,29H,3-4,12-17,21-22H2,1-2H3
InChIKeyCXBPRUDQOAIDBX-UHFFFAOYSA-N
XLogP3.92
TPSA77.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 46091158
4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92771941
4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92772696
4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 42691486
4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 98379540
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 46092437
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92820372

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (CID 46091112) is 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is Cc1cc(C(=O)N2CCN(CC(OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)n(C)n1.
What is the InChIKey of 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is CXBPRUDQOAIDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-23-18-28(33(2)32-23)30(37)36-16-14-34(15-17-36)21-29(38-22-25-10-8-24(20-31)9-11-25)26-6-5-7-27(19-26)35-12-3-4-13-35/h5-11,18-19,29H,3-4,12-17,21-22H2,1-2H3.
What are the key properties of 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 512.66 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 46091112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).