1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one

C18H20N2O2 — CID 3848834

IUPAC1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C18H20N2O2/c1-2-3-10-16(21)19-13-7-14-20(19)17(22)18(11-12-18)15-8-5-4-6-9-15/h1,4-6,8-9H,3,7,10-14H2
InChIKeySJBMCFSBMNBMKA-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.11
Rot. Bonds4

About 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one

1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one (PubChem CID 3848834) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one.

Molecular Properties

Compound Name1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
PubChem CID3848834
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C18H20N2O2/c1-2-3-10-16(21)19-13-7-14-20(19)17(22)18(11-12-18)15-8-5-4-6-9-15/h1,4-6,8-9H,3,7,10-14H2
InChIKeySJBMCFSBMNBMKA-UHFFFAOYSA-N
XLogP2.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one?
The IUPAC name of 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one (CID 3848834) is 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one.
What is the SMILES notation for 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one?
The canonical SMILES for 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one is C#CCCC(=O)N1CCCN1C(=O)C1(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one?
The InChIKey is SJBMCFSBMNBMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-3-10-16(21)19-13-7-14-20(19)17(22)18(11-12-18)15-8-5-4-6-9-15/h1,4-6,8-9H,3,7,10-14H2.
What are the key properties of 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one?
1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one has a molecular weight of 296.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one is sourced from PubChem (CID 3848834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).