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

C16H11BrFIN2 — CID 79783115

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole
SMILESFc1ccc(Br)c(Cn2cc(-c3ccc(I)cc3)cn2)c1
InChIInChI=1S/C16H11BrFIN2/c17-16-6-3-14(18)7-12(16)9-21-10-13(8-20-21)11-1-4-15(19)5-2-11/h1-8,10H,9H2
InChIKeySMHXHFHEFOOAER-UHFFFAOYSA-N
MW457.08 g/mol
LogP5.10
Rot. Bonds3

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

1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole (PubChem CID 79783115) has the molecular formula C16H11BrFIN2 and a molecular weight of 457.08 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole
PubChem CID79783115
Molecular FormulaC16H11BrFIN2
Molecular Weight457.08 g/mol
Exact Mass455.91
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole
SMILESFc1ccc(Br)c(Cn2cc(-c3ccc(I)cc3)cn2)c1
InChIInChI=1S/C16H11BrFIN2/c17-16-6-3-14(18)7-12(16)9-21-10-13(8-20-21)11-1-4-15(19)5-2-11/h1-8,10H,9H2
InChIKeySMHXHFHEFOOAER-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'}

Analyze 1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]-4-iodopyrazole
CID 78997457
2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338336
4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline
CID 105371546
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62731601
4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline
CID 114345897
2-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338379
3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338231
1-bromo-4-fluoro-2-(2-iodoethyl)benzene
CID 129177229
1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole
CID 79784159
1-(3-ethoxypropyl)-4-(4-iodophenyl)pyrazole
CID 79784357
1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 62730571
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole (CID 79783115) is 1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole is Fc1ccc(Br)c(Cn2cc(-c3ccc(I)cc3)cn2)c1.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole?
The InChIKey is SMHXHFHEFOOAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFIN2/c17-16-6-3-14(18)7-12(16)9-21-10-13(8-20-21)11-1-4-15(19)5-2-11/h1-8,10H,9H2.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole?
1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-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-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole is sourced from PubChem (CID 79783115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).