5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline

C11H9BrClF2N3O — CID 57229946

IUPAC5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline
SMILESNc1cc(-c2n[nH]c(COC(F)F)c2Br)ccc1Cl
InChIInChI=1S/C11H9BrClF2N3O/c12-9-8(4-19-11(14)15)17-18-10(9)5-1-2-6(13)7(16)3-5/h1-3,11H,4,16H2,(H,17,18)
InChIKeyFZZWJNVBHPERFB-UHFFFAOYSA-N
MW352.57 g/mol
LogP3.81
Rot. Bonds4

About 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline

5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline (PubChem CID 57229946) has the molecular formula C11H9BrClF2N3O and a molecular weight of 352.57 g/mol. Its IUPAC name is 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline.

Molecular Properties

Compound Name5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline
PubChem CID57229946
Molecular FormulaC11H9BrClF2N3O
Molecular Weight352.57 g/mol
Exact Mass350.96
IUPAC Name5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline
SMILESNc1cc(-c2n[nH]c(COC(F)F)c2Br)ccc1Cl
InChIInChI=1S/C11H9BrClF2N3O/c12-9-8(4-19-11(14)15)17-18-10(9)5-1-2-6(13)7(16)3-5/h1-3,11H,4,16H2,(H,17,18)
InChIKeyFZZWJNVBHPERFB-UHFFFAOYSA-N
XLogP3.81
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline?
The IUPAC name of 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline (CID 57229946) is 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline.
What is the SMILES notation for 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline?
The canonical SMILES for 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline is Nc1cc(-c2n[nH]c(COC(F)F)c2Br)ccc1Cl.
What is the InChIKey of 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline?
The InChIKey is FZZWJNVBHPERFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF2N3O/c12-9-8(4-19-11(14)15)17-18-10(9)5-1-2-6(13)7(16)3-5/h1-3,11H,4,16H2,(H,17,18).
What are the key properties of 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline?
5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline has a molecular weight of 352.57 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-2-chloroaniline is sourced from PubChem (CID 57229946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).