benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

C25H16BrClN8 — CID 90034058

IUPACbenzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(-c4ccccc4Cl)c3Br)n2)cc1.N#Cc1ccccc1
InChIInChI=1S/C18H11BrClN7.C7H5N/c19-17-14(10-22-27(17)16-4-2-1-3-15(16)20)18-23-25-26(24-18)11-13-7-5-12(9-21)6-8-13;8-6-7-4-2-1-3-5-7/h1-8,10H,11H2;1-5H
InChIKeyGNHQFEGJHCXWFI-UHFFFAOYSA-N
MW543.82 g/mol
LogP5.42
Rot. Bonds4

About benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (PubChem CID 90034058) has the molecular formula C25H16BrClN8 and a molecular weight of 543.82 g/mol. Its IUPAC name is benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Namebenzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
PubChem CID90034058
Molecular FormulaC25H16BrClN8
Molecular Weight543.82 g/mol
Exact Mass542.04
IUPAC Namebenzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(-c4ccccc4Cl)c3Br)n2)cc1.N#Cc1ccccc1
InChIInChI=1S/C18H11BrClN7.C7H5N/c19-17-14(10-22-27(17)16-4-2-1-3-15(16)20)18-23-25-26(24-18)11-13-7-5-12(9-21)6-8-13;8-6-7-4-2-1-3-5-7/h1-8,10H,11H2;1-5H
InChIKeyGNHQFEGJHCXWFI-UHFFFAOYSA-N
XLogP5.42
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.82
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The IUPAC name of benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (CID 90034058) is benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The canonical SMILES for benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nnc(-c3cnn(-c4ccccc4Cl)c3Br)n2)cc1.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The InChIKey is GNHQFEGJHCXWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN7.C7H5N/c19-17-14(10-22-27(17)16-4-2-1-3-15(16)20)18-23-25-26(24-18)11-13-7-5-12(9-21)6-8-13;8-6-7-4-2-1-3-5-7/h1-8,10H,11H2;1-5H.
What are the key properties of benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile has a molecular weight of 543.82 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 90034058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).