1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one

C7H12N2O — CID 12623519

IUPAC1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCN1C
InChIInChI=1S/C7H12N2O/c1-3-7(10)9-6-4-5-8(9)2/h3H,1,4-6H2,2H3
InChIKeyXCTKVJRCMZPMFJ-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.25
Rot. Bonds1

About 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one

1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one (PubChem CID 12623519) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one
PubChem CID12623519
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCN1C
InChIInChI=1S/C7H12N2O/c1-3-7(10)9-6-4-5-8(9)2/h3H,1,4-6H2,2H3
InChIKeyXCTKVJRCMZPMFJ-UHFFFAOYSA-N
XLogP0.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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5-Oxo-2,3-dihydro-1h,5h-pyrazolo[1,2-a]pyrazole
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2,3-Dihydro-1h-pyrazolo[1,2-a]pyridazine-5,8-dione
CID 45121280
Dimethylamino ethyl acrylamide
CID 87059356
N',N'-diethyl-N-propylprop-2-enehydrazide
CID 87404127
N,N',N'-tripropylprop-2-enehydrazide
CID 87503910
N-ethyl-N',N'-dipropylprop-2-enehydrazide
CID 87504862
1-(2-Propan-2-ylpyrazolidin-1-yl)prop-2-en-1-one
CID 122451618
N,N'-diethyl-N'-propylprop-2-enehydrazide
CID 149786776
N'-ethyl-N'-methyl-N-propylprop-2-enehydrazide
CID 151279963
N',N'-dimethyl-N-propylprop-2-enehydrazide;ethene
CID 174256619
1-(2-Prop-2-enylpyrazolidin-1-yl)prop-2-en-1-one
CID 145945432

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one (CID 12623519) is 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCCN1C.
What is the InChIKey of 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one?
The InChIKey is XCTKVJRCMZPMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-3-7(10)9-6-4-5-8(9)2/h3H,1,4-6H2,2H3.
What are the key properties of 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one?
1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one has a molecular weight of 140.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 12623519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).