2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride

C14H25ClN2O4 — CID 157188719

IUPAC2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride
SMILESCC(C)(C)n1ccc(=O)[nH]1.CCOC(CC(=O)Cl)OCC
InChIInChI=1S/C7H13ClO3.C7H12N2O/c1-3-10-7(11-4-2)5-6(8)9;1-7(2,3)9-5-4-6(10)8-9/h7H,3-5H2,1-2H3;4-5H,1-3H3,(H,8,10)
InChIKeyAPLALFLYFKQHBP-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.47
Rot. Bonds6

About 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride

2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride (PubChem CID 157188719) has the molecular formula C14H25ClN2O4 and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride.

Molecular Properties

Compound Name2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride
PubChem CID157188719
Molecular FormulaC14H25ClN2O4
Molecular Weight320.82 g/mol
Exact Mass320.15
IUPAC Name2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride
SMILESCC(C)(C)n1ccc(=O)[nH]1.CCOC(CC(=O)Cl)OCC
InChIInChI=1S/C7H13ClO3.C7H12N2O/c1-3-10-7(11-4-2)5-6(8)9;1-7(2,3)9-5-4-6(10)8-9/h7H,3-5H2,1-2H3;4-5H,1-3H3,(H,8,10)
InChIKeyAPLALFLYFKQHBP-UHFFFAOYSA-N
XLogP2.47
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride?
The IUPAC name of 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride (CID 157188719) is 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride.
What is the SMILES notation for 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride?
The canonical SMILES for 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride is CC(C)(C)n1ccc(=O)[nH]1.CCOC(CC(=O)Cl)OCC.
What is the InChIKey of 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride?
The InChIKey is APLALFLYFKQHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3.C7H12N2O/c1-3-10-7(11-4-2)5-6(8)9;1-7(2,3)9-5-4-6(10)8-9/h7H,3-5H2,1-2H3;4-5H,1-3H3,(H,8,10).
What are the key properties of 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride?
2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride has a molecular weight of 320.82 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-pyrazol-5-one;3,3-diethoxypropanoyl chloride is sourced from PubChem (CID 157188719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).