2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide

C13H20ClN3O — CID 83094856

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide
SMILESCn1cc(C(Cl)C(=O)NC2CC2)c(C(C)(C)C)n1
InChIInChI=1S/C13H20ClN3O/c1-13(2,3)11-9(7-17(4)16-11)10(14)12(18)15-8-5-6-8/h7-8,10H,5-6H2,1-4H3,(H,15,18)
InChIKeyLMUOKASCOOKDSL-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.28
Rot. Bonds3

About 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide (PubChem CID 83094856) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide
PubChem CID83094856
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide
SMILESCn1cc(C(Cl)C(=O)NC2CC2)c(C(C)(C)C)n1
InChIInChI=1S/C13H20ClN3O/c1-13(2,3)11-9(7-17(4)16-11)10(14)12(18)15-8-5-6-8/h7-8,10H,5-6H2,1-4H3,(H,15,18)
InChIKeyLMUOKASCOOKDSL-UHFFFAOYSA-N
XLogP2.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide (CID 83094856) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide is Cn1cc(C(Cl)C(=O)NC2CC2)c(C(C)(C)C)n1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide?
The InChIKey is LMUOKASCOOKDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-13(2,3)11-9(7-17(4)16-11)10(14)12(18)15-8-5-6-8/h7-8,10H,5-6H2,1-4H3,(H,15,18).
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide has a molecular weight of 269.78 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-chloro-N-cyclopropylacetamide is sourced from PubChem (CID 83094856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).