5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile

C7H9BrN4 — CID 71742324

IUPAC5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1nc(Br)c(C#N)c1N
InChIInChI=1S/C7H9BrN4/c1-4(2)12-7(10)5(3-9)6(8)11-12/h4H,10H2,1-2H3
InChIKeyKBMWBJWEWYIJII-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.68
Rot. Bonds1

About 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile

5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 71742324) has the molecular formula C7H9BrN4 and a molecular weight of 229.08 g/mol. Its IUPAC name is 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile
PubChem CID71742324
Molecular FormulaC7H9BrN4
Molecular Weight229.08 g/mol
Exact Mass228.00
IUPAC Name5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1nc(Br)c(C#N)c1N
InChIInChI=1S/C7H9BrN4/c1-4(2)12-7(10)5(3-9)6(8)11-12/h4H,10H2,1-2H3
InChIKeyKBMWBJWEWYIJII-UHFFFAOYSA-N
XLogP1.68
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile (CID 71742324) is 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile is CC(C)n1nc(Br)c(C#N)c1N.
What is the InChIKey of 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is KBMWBJWEWYIJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4/c1-4(2)12-7(10)5(3-9)6(8)11-12/h4H,10H2,1-2H3.
What are the key properties of 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile?
5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 229.08 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 71742324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).