N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide

C9H13Cl2N3O — CID 13477003

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide
SMILESCC(C)(C)c1cc(NC(=O)C(Cl)Cl)n[nH]1
InChIInChI=1S/C9H13Cl2N3O/c1-9(2,3)5-4-6(14-13-5)12-8(15)7(10)11/h4,7H,1-3H3,(H2,12,13,14,15)
InChIKeyKGFDQZLAXSYIOL-UHFFFAOYSA-N
MW250.13 g/mol
LogP2.45
Rot. Bonds2

About N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide

N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide (PubChem CID 13477003) has the molecular formula C9H13Cl2N3O and a molecular weight of 250.13 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide
PubChem CID13477003
Molecular FormulaC9H13Cl2N3O
Molecular Weight250.13 g/mol
Exact Mass249.04
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide
SMILESCC(C)(C)c1cc(NC(=O)C(Cl)Cl)n[nH]1
InChIInChI=1S/C9H13Cl2N3O/c1-9(2,3)5-4-6(14-13-5)12-8(15)7(10)11/h4,7H,1-3H3,(H2,12,13,14,15)
InChIKeyKGFDQZLAXSYIOL-UHFFFAOYSA-N
XLogP2.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 52.45
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-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide (CID 13477003) is N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide is CC(C)(C)c1cc(NC(=O)C(Cl)Cl)n[nH]1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide?
The InChIKey is KGFDQZLAXSYIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O/c1-9(2,3)5-4-6(14-13-5)12-8(15)7(10)11/h4,7H,1-3H3,(H2,12,13,14,15).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide has a molecular weight of 250.13 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide is sourced from PubChem (CID 13477003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).