N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide

C5H4BrCl2N3O — CID 2807704

IUPACN-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide
SMILESO=C(Nc1[nH]ncc1Br)C(Cl)Cl
InChIInChI=1S/C5H4BrCl2N3O/c6-2-1-9-11-4(2)10-5(12)3(7)8/h1,3H,(H2,9,10,11,12)
InChIKeyLADRFWUCCBNWBG-UHFFFAOYSA-N
MW272.92 g/mol
LogP1.91
Rot. Bonds2

About N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide

N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide (PubChem CID 2807704) has the molecular formula C5H4BrCl2N3O and a molecular weight of 272.92 g/mol. Its IUPAC name is N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide
PubChem CID2807704
Molecular FormulaC5H4BrCl2N3O
Molecular Weight272.92 g/mol
Exact Mass270.89
IUPAC NameN-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide
SMILESO=C(Nc1[nH]ncc1Br)C(Cl)Cl
InChIInChI=1S/C5H4BrCl2N3O/c6-2-1-9-11-4(2)10-5(12)3(7)8/h1,3H,(H2,9,10,11,12)
InChIKeyLADRFWUCCBNWBG-UHFFFAOYSA-N
XLogP1.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.92
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide?
The IUPAC name of N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide (CID 2807704) is N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide.
What is the SMILES notation for N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide?
The canonical SMILES for N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide is O=C(Nc1[nH]ncc1Br)C(Cl)Cl.
What is the InChIKey of N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide?
The InChIKey is LADRFWUCCBNWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrCl2N3O/c6-2-1-9-11-4(2)10-5(12)3(7)8/h1,3H,(H2,9,10,11,12).
What are the key properties of N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide?
N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide has a molecular weight of 272.92 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1H-pyrazol-5-yl)-2,2-dichloroacetamide is sourced from PubChem (CID 2807704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).