N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide

C13H23N3O2 — CID 48678933

IUPACN-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1c(C)nn(C(C)C)c1C
InChIInChI=1S/C13H23N3O2/c1-6-7-18-8-12(17)14-13-10(4)15-16(9(2)3)11(13)5/h9H,6-8H2,1-5H3,(H,14,17)
InChIKeyYOAJTGNNZGONOR-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.45
Rot. Bonds6

About N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide

N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide (PubChem CID 48678933) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide
PubChem CID48678933
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide
SMILESCCCOCC(=O)Nc1c(C)nn(C(C)C)c1C
InChIInChI=1S/C13H23N3O2/c1-6-7-18-8-12(17)14-13-10(4)15-16(9(2)3)11(13)5/h9H,6-8H2,1-5H3,(H,14,17)
InChIKeyYOAJTGNNZGONOR-UHFFFAOYSA-N
XLogP2.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide?
The IUPAC name of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide (CID 48678933) is N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide.
What is the SMILES notation for N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide?
The canonical SMILES for N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide is CCCOCC(=O)Nc1c(C)nn(C(C)C)c1C.
What is the InChIKey of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide?
The InChIKey is YOAJTGNNZGONOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-7-18-8-12(17)14-13-10(4)15-16(9(2)3)11(13)5/h9H,6-8H2,1-5H3,(H,14,17).
What are the key properties of N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide?
N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide has a molecular weight of 253.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-propoxyacetamide is sourced from PubChem (CID 48678933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).