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

C16H16BrN7 — CID 90030046

IUPAC4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESCC(C)Cn1ncc(-c2nnn(Cc3ccc(C#N)cc3)n2)c1Br
InChIInChI=1S/C16H16BrN7/c1-11(2)9-23-15(17)14(8-19-23)16-20-22-24(21-16)10-13-5-3-12(7-18)4-6-13/h3-6,8,11H,9-10H2,1-2H3
InChIKeyOUUVVSNWAVRJBY-UHFFFAOYSA-N
MW386.26 g/mol
LogP2.88
Rot. Bonds5

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

4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (PubChem CID 90030046) has the molecular formula C16H16BrN7 and a molecular weight of 386.26 g/mol. Its IUPAC name is 4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
PubChem CID90030046
Molecular FormulaC16H16BrN7
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Name4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESCC(C)Cn1ncc(-c2nnn(Cc3ccc(C#N)cc3)n2)c1Br
InChIInChI=1S/C16H16BrN7/c1-11(2)9-23-15(17)14(8-19-23)16-20-22-24(21-16)10-13-5-3-12(7-18)4-6-13/h3-6,8,11H,9-10H2,1-2H3
InChIKeyOUUVVSNWAVRJBY-UHFFFAOYSA-N
XLogP2.88
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (CID 90030046) is 4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is CC(C)Cn1ncc(-c2nnn(Cc3ccc(C#N)cc3)n2)c1Br.
What is the InChIKey of 4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The InChIKey is OUUVVSNWAVRJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN7/c1-11(2)9-23-15(17)14(8-19-23)16-20-22-24(21-16)10-13-5-3-12(7-18)4-6-13/h3-6,8,11H,9-10H2,1-2H3.
What are the key properties of 4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile has a molecular weight of 386.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 90030046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).