2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide

C12H17N3O — CID 82694483

IUPAC2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1nc(CC)cc1CC
InChIInChI=1S/C12H17N3O/c1-4-7-13-12(16)9-15-11(6-3)8-10(5-2)14-15/h1,8H,5-7,9H2,2-3H3,(H,13,16)
InChIKeyHFRUNFXROMMCIP-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.76
Rot. Bonds5

About 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide

2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide (PubChem CID 82694483) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide
PubChem CID82694483
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1nc(CC)cc1CC
InChIInChI=1S/C12H17N3O/c1-4-7-13-12(16)9-15-11(6-3)8-10(5-2)14-15/h1,8H,5-7,9H2,2-3H3,(H,13,16)
InChIKeyHFRUNFXROMMCIP-UHFFFAOYSA-N
XLogP0.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide (CID 82694483) is 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cn1nc(CC)cc1CC.
What is the InChIKey of 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide?
The InChIKey is HFRUNFXROMMCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-4-7-13-12(16)9-15-11(6-3)8-10(5-2)14-15/h1,8H,5-7,9H2,2-3H3,(H,13,16).
What are the key properties of 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide?
2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide has a molecular weight of 219.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethylpyrazol-1-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 82694483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).