1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole

C16H11BrFIN2 — CID 79784159

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole
SMILESFc1cc(Br)cc(Cn2cc(-c3ccccc3I)cn2)c1
InChIInChI=1S/C16H11BrFIN2/c17-13-5-11(6-14(18)7-13)9-21-10-12(8-20-21)15-3-1-2-4-16(15)19/h1-8,10H,9H2
InChIKeyNRDAOHAQBSLWGI-UHFFFAOYSA-N
MW457.08 g/mol
LogP5.10
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole

1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole (PubChem CID 79784159) has the molecular formula C16H11BrFIN2 and a molecular weight of 457.08 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole
PubChem CID79784159
Molecular FormulaC16H11BrFIN2
Molecular Weight457.08 g/mol
Exact Mass455.91
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole
SMILESFc1cc(Br)cc(Cn2cc(-c3ccccc3I)cn2)c1
InChIInChI=1S/C16H11BrFIN2/c17-13-5-11(6-14(18)7-13)9-21-10-12(8-20-21)15-3-1-2-4-16(15)19/h1-8,10H,9H2
InChIKeyNRDAOHAQBSLWGI-UHFFFAOYSA-N
XLogP5.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.08
LogP ≤ 55.10
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-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole (CID 79784159) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole is Fc1cc(Br)cc(Cn2cc(-c3ccccc3I)cn2)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole?
The InChIKey is NRDAOHAQBSLWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFIN2/c17-13-5-11(6-14(18)7-13)9-21-10-12(8-20-21)15-3-1-2-4-16(15)19/h1-8,10H,9H2.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole?
1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole has a molecular weight of 457.08 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole is sourced from PubChem (CID 79784159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).