1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole

C12H12BrIN2 — CID 79784286

IUPAC1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1I
InChIInChI=1S/C12H12BrIN2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKeyUSTPNTQZAZLHKV-UHFFFAOYSA-N
MW391.05 g/mol
LogP3.92
Rot. Bonds2

About 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole

1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole (PubChem CID 79784286) has the molecular formula C12H12BrIN2 and a molecular weight of 391.05 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
PubChem CID79784286
Molecular FormulaC12H12BrIN2
Molecular Weight391.05 g/mol
Exact Mass389.92
IUPAC Name1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1I
InChIInChI=1S/C12H12BrIN2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKeyUSTPNTQZAZLHKV-UHFFFAOYSA-N
XLogP3.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.05
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole (CID 79784286) is 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole is Cc1nn(Cc2ccc(Br)cc2)c(C)c1I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The InChIKey is USTPNTQZAZLHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole has a molecular weight of 391.05 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole is sourced from PubChem (CID 79784286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).