3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile

C11H8BrN3 — CID 39096288

IUPAC3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H8BrN3/c1-15-7-9(6-13)11(14-15)8-2-4-10(12)5-3-8/h2-5,7H,1H3
InChIKeyUPJPMSNLBKEVHC-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.72
Rot. Bonds1

About 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile

3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile (PubChem CID 39096288) has the molecular formula C11H8BrN3 and a molecular weight of 262.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile
PubChem CID39096288
Molecular FormulaC11H8BrN3
Molecular Weight262.11 g/mol
Exact Mass260.99
IUPAC Name3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C11H8BrN3/c1-15-7-9(6-13)11(14-15)8-2-4-10(12)5-3-8/h2-5,7H,1H3
InChIKeyUPJPMSNLBKEVHC-UHFFFAOYSA-N
XLogP2.72
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile (CID 39096288) is 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(-c2ccc(Br)cc2)n1.
What is the InChIKey of 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is UPJPMSNLBKEVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3/c1-15-7-9(6-13)11(14-15)8-2-4-10(12)5-3-8/h2-5,7H,1H3.
What are the key properties of 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile?
3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 262.11 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 39096288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).