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

C10H9BrN2 — CID 67384969

IUPAC3-bromo-5-methyl-4-phenyl-1H-pyrazole
SMILESCc1[nH]nc(Br)c1-c1ccccc1
InChIInChI=1S/C10H9BrN2/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)
InChIKeyCVZHRHPTYDYWSB-UHFFFAOYSA-N
MW237.10 g/mol
LogP3.15
Rot. Bonds1

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

3-bromo-5-methyl-4-phenyl-1H-pyrazole (PubChem CID 67384969) has the molecular formula C10H9BrN2 and a molecular weight of 237.10 g/mol. Its IUPAC name is 3-bromo-5-methyl-4-phenyl-1H-pyrazole.

Molecular Properties

Compound Name3-bromo-5-methyl-4-phenyl-1H-pyrazole
PubChem CID67384969
Molecular FormulaC10H9BrN2
Molecular Weight237.10 g/mol
Exact Mass235.99
IUPAC Name3-bromo-5-methyl-4-phenyl-1H-pyrazole
SMILESCc1[nH]nc(Br)c1-c1ccccc1
InChIInChI=1S/C10H9BrN2/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)
InChIKeyCVZHRHPTYDYWSB-UHFFFAOYSA-N
XLogP3.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-4-phenyl-1H-pyrazole?
The IUPAC name of 3-bromo-5-methyl-4-phenyl-1H-pyrazole (CID 67384969) is 3-bromo-5-methyl-4-phenyl-1H-pyrazole.
What is the SMILES notation for 3-bromo-5-methyl-4-phenyl-1H-pyrazole?
The canonical SMILES for 3-bromo-5-methyl-4-phenyl-1H-pyrazole is Cc1[nH]nc(Br)c1-c1ccccc1.
What is the InChIKey of 3-bromo-5-methyl-4-phenyl-1H-pyrazole?
The InChIKey is CVZHRHPTYDYWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13).
What are the key properties of 3-bromo-5-methyl-4-phenyl-1H-pyrazole?
3-bromo-5-methyl-4-phenyl-1H-pyrazole has a molecular weight of 237.10 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-4-phenyl-1H-pyrazole is sourced from PubChem (CID 67384969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).