3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile

C11H8BrN3 — CID 172990854

IUPAC3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cc(Br)cc(C#N)c2)cn1
InChIInChI=1S/C11H8BrN3/c1-15-7-10(6-14-15)9-2-8(5-13)3-11(12)4-9/h2-4,6-7H,1H3
InChIKeyHANAOGDZCLESKK-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.72
Rot. Bonds1

About 3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile

3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 172990854) has the molecular formula C11H8BrN3 and a molecular weight of 262.11 g/mol. Its IUPAC name is 3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile
PubChem CID172990854
Molecular FormulaC11H8BrN3
Molecular Weight262.11 g/mol
Exact Mass260.99
IUPAC Name3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cc(Br)cc(C#N)c2)cn1
InChIInChI=1S/C11H8BrN3/c1-15-7-10(6-14-15)9-2-8(5-13)3-11(12)4-9/h2-4,6-7H,1H3
InChIKeyHANAOGDZCLESKK-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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Related Compounds

3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
CID 172990860
3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile
CID 139327471
3-bromo-5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]benzonitrile
CID 172990853
3-bromo-5-(1-methylpyrazol-4-yl)benzamide
CID 146020234
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
CID 172989938
3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile
CID 172989940
3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile
CID 172990998
3-[5-(1-methylpyrazol-4-yl)-1H-indol-3-yl]benzonitrile
CID 166626970
2-methyl-5-(1-methylpyrazol-4-yl)-3-(tetrazol-2-yl)benzonitrile
CID 90033319
3-fluoro-5-(1-pentylpyrazol-4-yl)benzonitrile
CID 172990844
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-fluorobenzonitrile
CID 172990845

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile (CID 172990854) is 3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile is Cn1cc(-c2cc(Br)cc(C#N)c2)cn1.
What is the InChIKey of 3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile?
The InChIKey is HANAOGDZCLESKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3/c1-15-7-10(6-14-15)9-2-8(5-13)3-11(12)4-9/h2-4,6-7H,1H3.
What are the key properties of 3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile?
3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile 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-bromo-5-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 172990854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).