1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone

C7H11N2OP — CID 90180455

IUPAC1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone
SMILESCC(=O)c1c(C)nn(P)c1C
InChIInChI=1S/C7H11N2OP/c1-4-7(6(3)10)5(2)9(11)8-4/h11H2,1-3H3
InChIKeyDGZPUOKHEPCTSS-UHFFFAOYSA-N
MW170.15 g/mol
LogP1.34
Rot. Bonds1

About 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone

1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone (PubChem CID 90180455) has the molecular formula C7H11N2OP and a molecular weight of 170.15 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone
PubChem CID90180455
Molecular FormulaC7H11N2OP
Molecular Weight170.15 g/mol
Exact Mass170.06
IUPAC Name1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone
SMILESCC(=O)c1c(C)nn(P)c1C
InChIInChI=1S/C7H11N2OP/c1-4-7(6(3)10)5(2)9(11)8-4/h11H2,1-3H3
InChIKeyDGZPUOKHEPCTSS-UHFFFAOYSA-N
XLogP1.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone (CID 90180455) is 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone is CC(=O)c1c(C)nn(P)c1C.
What is the InChIKey of 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone?
The InChIKey is DGZPUOKHEPCTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2OP/c1-4-7(6(3)10)5(2)9(11)8-4/h11H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone?
1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone has a molecular weight of 170.15 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-phosphanylpyrazol-4-yl)ethanone is sourced from PubChem (CID 90180455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).