2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile

C21H17N5 — CID 82561518

IUPAC2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ccnc1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H17N5/c22-13-18-6-4-5-7-19(18)16-25-11-10-23-21(25)12-17-14-24-26(15-17)20-8-2-1-3-9-20/h1-11,14-15H,12,16H2
InChIKeyVSOKIVXJOFTERG-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.58
Rot. Bonds5

About 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile

2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 82561518) has the molecular formula C21H17N5 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID82561518
Molecular FormulaC21H17N5
Molecular Weight339.40 g/mol
Exact Mass339.15
IUPAC Name2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1ccnc1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H17N5/c22-13-18-6-4-5-7-19(18)16-25-11-10-23-21(25)12-17-14-24-26(15-17)20-8-2-1-3-9-20/h1-11,14-15H,12,16H2
InChIKeyVSOKIVXJOFTERG-UHFFFAOYSA-N
XLogP3.58
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide
CID 82558446
2-[[2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561546
4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558636
2-[[2-[2-(4-chlorophenyl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 82561434
N-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62223380
2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]benzonitrile
CID 63096527
2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 62221269
2-[[2-[2-(4-methoxyphenyl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 82561426
2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
CID 82561566
1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 60709700
2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 113350342
2-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenol
CID 82559937

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile (CID 82561518) is 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1ccnc1Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is VSOKIVXJOFTERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5/c22-13-18-6-4-5-7-19(18)16-25-11-10-23-21(25)12-17-14-24-26(15-17)20-8-2-1-3-9-20/h1-11,14-15H,12,16H2.
What are the key properties of 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile?
2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 339.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 82561518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).