4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole

C13H14BrIN2 — CID 79784426

IUPAC4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole
SMILESCC(C)c1ccc(Cn2cc(Br)c(I)n2)cc1
InChIInChI=1S/C13H14BrIN2/c1-9(2)11-5-3-10(4-6-11)7-17-8-12(14)13(15)16-17/h3-6,8-9H,7H2,1-2H3
InChIKeyUKNSBKJZLJGKQW-UHFFFAOYSA-N
MW405.08 g/mol
LogP4.42
Rot. Bonds3

About 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole

4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole (PubChem CID 79784426) has the molecular formula C13H14BrIN2 and a molecular weight of 405.08 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole
PubChem CID79784426
Molecular FormulaC13H14BrIN2
Molecular Weight405.08 g/mol
Exact Mass403.94
IUPAC Name4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole
SMILESCC(C)c1ccc(Cn2cc(Br)c(I)n2)cc1
InChIInChI=1S/C13H14BrIN2/c1-9(2)11-5-3-10(4-6-11)7-17-8-12(14)13(15)16-17/h3-6,8-9H,7H2,1-2H3
InChIKeyUKNSBKJZLJGKQW-UHFFFAOYSA-N
XLogP4.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.08
LogP ≤ 54.42
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 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole?
The IUPAC name of 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole (CID 79784426) is 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole is CC(C)c1ccc(Cn2cc(Br)c(I)n2)cc1.
What is the InChIKey of 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole?
The InChIKey is UKNSBKJZLJGKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrIN2/c1-9(2)11-5-3-10(4-6-11)7-17-8-12(14)13(15)16-17/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole?
4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole has a molecular weight of 405.08 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole is sourced from PubChem (CID 79784426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).