1-methyl-2-pent-2-ynylpyrazolidin-3-one

C9H14N2O — CID 42644209

IUPAC1-methyl-2-pent-2-ynylpyrazolidin-3-one
SMILESCCC#CCN1C(=O)CCN1C
InChIInChI=1S/C9H14N2O/c1-3-4-5-7-11-9(12)6-8-10(11)2/h3,6-8H2,1-2H3
InChIKeyPBYKVUUMNOPLDM-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.48
Rot. Bonds1

About 1-methyl-2-pent-2-ynylpyrazolidin-3-one

1-methyl-2-pent-2-ynylpyrazolidin-3-one (PubChem CID 42644209) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-methyl-2-pent-2-ynylpyrazolidin-3-one.

Molecular Properties

Compound Name1-methyl-2-pent-2-ynylpyrazolidin-3-one
PubChem CID42644209
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-methyl-2-pent-2-ynylpyrazolidin-3-one
SMILESCCC#CCN1C(=O)CCN1C
InChIInChI=1S/C9H14N2O/c1-3-4-5-7-11-9(12)6-8-10(11)2/h3,6-8H2,1-2H3
InChIKeyPBYKVUUMNOPLDM-UHFFFAOYSA-N
XLogP0.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dimethylpyrazolidinone
CID 15173886
1-(2-Methylpyrazolidin-1-yl)ethan-1-one
CID 71419460
1,2-Dipropylpyrazolidine-3,5-dione
CID 9899023
1,2-Di(propan-2-yl)pyrazolidin-3-one
CID 12066843
1-Acetyl-2-methylpyrazolidin-3-one
CID 18183469
1,2-Diethylpyrazolidin-3-one
CID 21817259
1,2-Diethylpyrazolidine-3,5-dione
CID 22287697
1,1'-(3-Oxopyrazolidine-1,2-diyl)diethanone
CID 45086530
Isopropyl-1-methyl-2,4-dihydro-pyrazol-3-one
CID 69003084
1-(2-Ethylpyrazolidin-1-yl)ethanone
CID 91333068
2-Ethyl-1-methylpyrazolidin-3-one
CID 118930164
Ethane;1-(2-methylpyrazolidin-1-yl)ethanone
CID 144111874

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-pent-2-ynylpyrazolidin-3-one?
The IUPAC name of 1-methyl-2-pent-2-ynylpyrazolidin-3-one (CID 42644209) is 1-methyl-2-pent-2-ynylpyrazolidin-3-one.
What is the SMILES notation for 1-methyl-2-pent-2-ynylpyrazolidin-3-one?
The canonical SMILES for 1-methyl-2-pent-2-ynylpyrazolidin-3-one is CCC#CCN1C(=O)CCN1C.
What is the InChIKey of 1-methyl-2-pent-2-ynylpyrazolidin-3-one?
The InChIKey is PBYKVUUMNOPLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-4-5-7-11-9(12)6-8-10(11)2/h3,6-8H2,1-2H3.
What are the key properties of 1-methyl-2-pent-2-ynylpyrazolidin-3-one?
1-methyl-2-pent-2-ynylpyrazolidin-3-one has a molecular weight of 166.22 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-pent-2-ynylpyrazolidin-3-one is sourced from PubChem (CID 42644209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).