3-bromo-5-methyl-1H-pyrazole-4-carbonitrile

C5H4BrN3 — CID 84660373

IUPAC3-bromo-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Br)c1C#N
InChIInChI=1S/C5H4BrN3/c1-3-4(2-7)5(6)9-8-3/h1H3,(H,8,9)
InChIKeyDIQFOWZTEVJKHJ-UHFFFAOYSA-N
MW186.01 g/mol
LogP1.35
Rot. Bonds

About 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile

3-bromo-5-methyl-1H-pyrazole-4-carbonitrile (PubChem CID 84660373) has the molecular formula C5H4BrN3 and a molecular weight of 186.01 g/mol. Its IUPAC name is 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-methyl-1H-pyrazole-4-carbonitrile
PubChem CID84660373
Molecular FormulaC5H4BrN3
Molecular Weight186.01 g/mol
Exact Mass184.96
IUPAC Name3-bromo-5-methyl-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Br)c1C#N
InChIInChI=1S/C5H4BrN3/c1-3-4(2-7)5(6)9-8-3/h1H3,(H,8,9)
InChIKeyDIQFOWZTEVJKHJ-UHFFFAOYSA-N
XLogP1.35
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.01
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile (CID 84660373) is 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(Br)c1C#N.
What is the InChIKey of 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile?
The InChIKey is DIQFOWZTEVJKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN3/c1-3-4(2-7)5(6)9-8-3/h1H3,(H,8,9).
What are the key properties of 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile?
3-bromo-5-methyl-1H-pyrazole-4-carbonitrile has a molecular weight of 186.01 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 84660373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).