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

C6H9BrN2 — CID 51000295

IUPAC4-bromo-3-ethyl-5-methyl-1H-pyrazole
SMILESCCc1n[nH]c(C)c1Br
InChIInChI=1S/C6H9BrN2/c1-3-5-6(7)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
InChIKeyYBYVROBZHKIUCI-UHFFFAOYSA-N
MW189.06 g/mol
LogP2.04
Rot. Bonds1

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

4-bromo-3-ethyl-5-methyl-1H-pyrazole (PubChem CID 51000295) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 4-bromo-3-ethyl-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-3-ethyl-5-methyl-1H-pyrazole
PubChem CID51000295
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name4-bromo-3-ethyl-5-methyl-1H-pyrazole
SMILESCCc1n[nH]c(C)c1Br
InChIInChI=1S/C6H9BrN2/c1-3-5-6(7)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
InChIKeyYBYVROBZHKIUCI-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-ethyl-5-methyl-1H-pyrazole?
The IUPAC name of 4-bromo-3-ethyl-5-methyl-1H-pyrazole (CID 51000295) is 4-bromo-3-ethyl-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-bromo-3-ethyl-5-methyl-1H-pyrazole?
The canonical SMILES for 4-bromo-3-ethyl-5-methyl-1H-pyrazole is CCc1n[nH]c(C)c1Br.
What is the InChIKey of 4-bromo-3-ethyl-5-methyl-1H-pyrazole?
The InChIKey is YBYVROBZHKIUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c1-3-5-6(7)4(2)8-9-5/h3H2,1-2H3,(H,8,9).
What are the key properties of 4-bromo-3-ethyl-5-methyl-1H-pyrazole?
4-bromo-3-ethyl-5-methyl-1H-pyrazole has a molecular weight of 189.06 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-ethyl-5-methyl-1H-pyrazole is sourced from PubChem (CID 51000295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).