1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole

C10H7BrClIN2 — CID 79784977

IUPAC1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole
SMILESClc1cn(Cc2cccc(Br)c2)nc1I
InChIInChI=1S/C10H7BrClIN2/c11-8-3-1-2-7(4-8)5-15-6-9(12)10(13)14-15/h1-4,6H,5H2
InChIKeyOCVBHPHKULPGJU-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.95
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole

1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole (PubChem CID 79784977) has the molecular formula C10H7BrClIN2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole
PubChem CID79784977
Molecular FormulaC10H7BrClIN2
Molecular Weight397.44 g/mol
Exact Mass395.85
IUPAC Name1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole
SMILESClc1cn(Cc2cccc(Br)c2)nc1I
InChIInChI=1S/C10H7BrClIN2/c11-8-3-1-2-7(4-8)5-15-6-9(12)10(13)14-15/h1-4,6H,5H2
InChIKeyOCVBHPHKULPGJU-UHFFFAOYSA-N
XLogP3.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-4-chloro-3-iodopyrazole
CID 79785072
4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole
CID 79785537
4-bromo-3-iodo-1-[(3-methylphenyl)methyl]pyrazole
CID 79784801
4-bromo-1-[(4-bromophenyl)methyl]-3-iodopyrazole
CID 79784994
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-iodopyrazole
CID 79784613
1-[(3-bromophenyl)methyl]-4-methyl-3-nitropyrazole
CID 163337061
1-[(3-bromophenyl)methyl]-5-chloro-3-(difluoromethyl)pyrazole
CID 66016696
1-[(3-bromophenyl)methyl]-2-chloropyrrole
CID 141433576
1-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazol-4-amine
CID 83222787
1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371528
1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde
CID 63276299
4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole
CID 79784426

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole (CID 79784977) is 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole is Clc1cn(Cc2cccc(Br)c2)nc1I.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole?
The InChIKey is OCVBHPHKULPGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClIN2/c11-8-3-1-2-7(4-8)5-15-6-9(12)10(13)14-15/h1-4,6H,5H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole?
1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole has a molecular weight of 397.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-chloro-3-iodopyrazole is sourced from PubChem (CID 79784977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).