3-bromo-5-propan-2-yl-1H-pyrazole

C6H9BrN2 — CID 84661818

IUPAC3-bromo-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(Br)n[nH]1
InChIInChI=1S/C6H9BrN2/c1-4(2)5-3-6(7)9-8-5/h3-4H,1-2H3,(H,8,9)
InChIKeyHRAKNNGOXPQTTB-UHFFFAOYSA-N
MW189.06 g/mol
LogP2.30
Rot. Bonds1

About 3-bromo-5-propan-2-yl-1H-pyrazole

3-bromo-5-propan-2-yl-1H-pyrazole (PubChem CID 84661818) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 3-bromo-5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name3-bromo-5-propan-2-yl-1H-pyrazole
PubChem CID84661818
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name3-bromo-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(Br)n[nH]1
InChIInChI=1S/C6H9BrN2/c1-4(2)5-3-6(7)9-8-5/h3-4H,1-2H3,(H,8,9)
InChIKeyHRAKNNGOXPQTTB-UHFFFAOYSA-N
XLogP2.30
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-propan-2-yl-1H-pyrazole?
The IUPAC name of 3-bromo-5-propan-2-yl-1H-pyrazole (CID 84661818) is 3-bromo-5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 3-bromo-5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 3-bromo-5-propan-2-yl-1H-pyrazole is CC(C)c1cc(Br)n[nH]1.
What is the InChIKey of 3-bromo-5-propan-2-yl-1H-pyrazole?
The InChIKey is HRAKNNGOXPQTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c1-4(2)5-3-6(7)9-8-5/h3-4H,1-2H3,(H,8,9).
What are the key properties of 3-bromo-5-propan-2-yl-1H-pyrazole?
3-bromo-5-propan-2-yl-1H-pyrazole has a molecular weight of 189.06 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 84661818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).