1-tert-butylpyrazole-4-carbonyl chloride

C8H11ClN2O — CID 130058183

IUPAC1-tert-butylpyrazole-4-carbonyl chloride
SMILESCC(C)(C)n1cc(C(=O)Cl)cn1
InChIInChI=1S/C8H11ClN2O/c1-8(2,3)11-5-6(4-10-11)7(9)12/h4-5H,1-3H3
InChIKeyYMTKDGLBEURGEJ-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.02
Rot. Bonds1

About 1-tert-butylpyrazole-4-carbonyl chloride

1-tert-butylpyrazole-4-carbonyl chloride (PubChem CID 130058183) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 1-tert-butylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-tert-butylpyrazole-4-carbonyl chloride
PubChem CID130058183
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name1-tert-butylpyrazole-4-carbonyl chloride
SMILESCC(C)(C)n1cc(C(=O)Cl)cn1
InChIInChI=1S/C8H11ClN2O/c1-8(2,3)11-5-6(4-10-11)7(9)12/h4-5H,1-3H3
InChIKeyYMTKDGLBEURGEJ-UHFFFAOYSA-N
XLogP2.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrazole-4-carbonyl chloride?
The IUPAC name of 1-tert-butylpyrazole-4-carbonyl chloride (CID 130058183) is 1-tert-butylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-tert-butylpyrazole-4-carbonyl chloride?
The canonical SMILES for 1-tert-butylpyrazole-4-carbonyl chloride is CC(C)(C)n1cc(C(=O)Cl)cn1.
What is the InChIKey of 1-tert-butylpyrazole-4-carbonyl chloride?
The InChIKey is YMTKDGLBEURGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-8(2,3)11-5-6(4-10-11)7(9)12/h4-5H,1-3H3.
What are the key properties of 1-tert-butylpyrazole-4-carbonyl chloride?
1-tert-butylpyrazole-4-carbonyl chloride has a molecular weight of 186.64 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 130058183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).