3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile

C17H12BrN3 — CID 42624862

IUPAC3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2cc(C#N)c(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C17H12BrN3/c1-12-2-8-16(9-3-12)21-11-14(10-19)17(20-21)13-4-6-15(18)7-5-13/h2-9,11H,1H3
InChIKeyGZBXWPNANDESOY-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.48
Rot. Bonds2

About 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile

3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile (PubChem CID 42624862) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
PubChem CID42624862
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2cc(C#N)c(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C17H12BrN3/c1-12-2-8-16(9-3-12)21-11-14(10-19)17(20-21)13-4-6-15(18)7-5-13/h2-9,11H,1H3
InChIKeyGZBXWPNANDESOY-UHFFFAOYSA-N
XLogP4.48
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 42624866
4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 58003616
1-(4-bromophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545295
3-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-4-amine
CID 83217202
3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile
CID 39096288
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)methanimine
CID 138374021
3-(4-bromophenyl)-1-(3,5-dimethylphenyl)pyrazol-4-amine
CID 83203402
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
CID 20542746
3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazol-4-amine
CID 83205030
3-(4-bromophenyl)-1-(4-chlorophenyl)pyrazol-4-amine
CID 83216722
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 71732963

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile (CID 42624862) is 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile is Cc1ccc(-n2cc(C#N)c(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile?
The InChIKey is GZBXWPNANDESOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3/c1-12-2-8-16(9-3-12)21-11-14(10-19)17(20-21)13-4-6-15(18)7-5-13/h2-9,11H,1H3.
What are the key properties of 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile?
3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile has a molecular weight of 338.21 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 42624862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).