1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole

C11H8BrF2IN2O2 — CID 168987146

IUPAC1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole
SMILESCOc1cc(-n2cc(OC(F)F)cn2)c(I)cc1Br
InChIInChI=1S/C11H8BrF2IN2O2/c1-18-10-3-9(8(15)2-7(10)12)17-5-6(4-16-17)19-11(13)14/h2-5,11H,1H3
InChIKeyNLCYVOKECVXGQI-UHFFFAOYSA-N
MW445.00 g/mol
LogP3.85
Rot. Bonds4

About 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole

1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole (PubChem CID 168987146) has the molecular formula C11H8BrF2IN2O2 and a molecular weight of 445.00 g/mol. Its IUPAC name is 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole.

Molecular Properties

Compound Name1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole
PubChem CID168987146
Molecular FormulaC11H8BrF2IN2O2
Molecular Weight445.00 g/mol
Exact Mass443.88
IUPAC Name1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole
SMILESCOc1cc(-n2cc(OC(F)F)cn2)c(I)cc1Br
InChIInChI=1S/C11H8BrF2IN2O2/c1-18-10-3-9(8(15)2-7(10)12)17-5-6(4-16-17)19-11(13)14/h2-5,11H,1H3
InChIKeyNLCYVOKECVXGQI-UHFFFAOYSA-N
XLogP3.85
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole?
The IUPAC name of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole (CID 168987146) is 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole.
What is the SMILES notation for 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole?
The canonical SMILES for 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole is COc1cc(-n2cc(OC(F)F)cn2)c(I)cc1Br.
What is the InChIKey of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole?
The InChIKey is NLCYVOKECVXGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2IN2O2/c1-18-10-3-9(8(15)2-7(10)12)17-5-6(4-16-17)19-11(13)14/h2-5,11H,1H3.
What are the key properties of 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole?
1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole has a molecular weight of 445.00 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-iodo-5-methoxyphenyl)-4-(difluoromethoxy)pyrazole is sourced from PubChem (CID 168987146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).