1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile

C27H19N5 — CID 23646776

IUPAC1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile
SMILESN#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIInChI=1S/C27H19N5/c28-12-20-8-10-21(11-9-20)15-32-19-30-14-24(32)17-31-16-23(13-29)27(18-31)26-7-3-5-22-4-1-2-6-25(22)26/h1-11,14,16,18-19H,15,17H2
InChIKeyCEZJCWXBAUAEHP-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.34
Rot. Bonds5

About 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile

1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile (PubChem CID 23646776) has the molecular formula C27H19N5 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile
PubChem CID23646776
Molecular FormulaC27H19N5
Molecular Weight413.48 g/mol
Exact Mass413.16
IUPAC Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile
SMILESN#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIInChI=1S/C27H19N5/c28-12-20-8-10-21(11-9-20)15-32-19-30-14-24(32)17-31-16-23(13-29)27(18-31)26-7-3-5-22-4-1-2-6-25(22)26/h1-11,14,16,18-19H,15,17H2
InChIKeyCEZJCWXBAUAEHP-UHFFFAOYSA-N
XLogP5.34
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile?
The IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile (CID 23646776) is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile is N#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1.
What is the InChIKey of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile?
The InChIKey is CEZJCWXBAUAEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5/c28-12-20-8-10-21(11-9-20)15-32-19-30-14-24(32)17-31-16-23(13-29)27(18-31)26-7-3-5-22-4-1-2-6-25(22)26/h1-11,14,16,18-19H,15,17H2.
What are the key properties of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile?
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile has a molecular weight of 413.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile is sourced from PubChem (CID 23646776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).