3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole

C12H13BrN2 — CID 82486533

IUPAC3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole
SMILESCc1[nH]nc(Cc2ccccc2Br)c1C
InChIInChI=1S/C12H13BrN2/c1-8-9(2)14-15-12(8)7-10-5-3-4-6-11(10)13/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyIURUMDYLMTUOTC-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.38
Rot. Bonds2

About 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole

3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole (PubChem CID 82486533) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole
PubChem CID82486533
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole
SMILESCc1[nH]nc(Cc2ccccc2Br)c1C
InChIInChI=1S/C12H13BrN2/c1-8-9(2)14-15-12(8)7-10-5-3-4-6-11(10)13/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyIURUMDYLMTUOTC-UHFFFAOYSA-N
XLogP3.38
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole?
The IUPAC name of 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole (CID 82486533) is 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole is Cc1[nH]nc(Cc2ccccc2Br)c1C.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole?
The InChIKey is IURUMDYLMTUOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-8-9(2)14-15-12(8)7-10-5-3-4-6-11(10)13/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole?
3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole has a molecular weight of 265.15 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-4,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 82486533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).