N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide

C11H18ClN3O — CID 83095047

IUPACN-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1C(Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C11H18ClN3O/c1-7-8(6-15(5)14-7)9(12)10(16)13-11(2,3)4/h6,9H,1-5H3,(H,13,16)
InChIKeyNCPCWPHXNVRNTK-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.92
Rot. Bonds2

About N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide

N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 83095047) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide
PubChem CID83095047
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1C(Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C11H18ClN3O/c1-7-8(6-15(5)14-7)9(12)10(16)13-11(2,3)4/h6,9H,1-5H3,(H,13,16)
InChIKeyNCPCWPHXNVRNTK-UHFFFAOYSA-N
XLogP1.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.92
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 N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide (CID 83095047) is N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide is Cc1nn(C)cc1C(Cl)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide?
The InChIKey is NCPCWPHXNVRNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-7-8(6-15(5)14-7)9(12)10(16)13-11(2,3)4/h6,9H,1-5H3,(H,13,16).
What are the key properties of N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide?
N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 243.74 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-2-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 83095047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).