1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one

C17H26N4O2 — CID 4585112

IUPAC1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C17H26N4O2/c1-6-7-9-15(22)20-10-8-11-21(20)16(23)13-12-14(17(2,3)4)18-19(13)5/h6,12H,1,7-11H2,2-5H3
InChIKeyBTSJLIUKWDANHY-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.27
Rot. Bonds4

About 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one

1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one (PubChem CID 4585112) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one
PubChem CID4585112
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C17H26N4O2/c1-6-7-9-15(22)20-10-8-11-21(20)16(23)13-12-14(17(2,3)4)18-19(13)5/h6,12H,1,7-11H2,2-5H3
InChIKeyBTSJLIUKWDANHY-UHFFFAOYSA-N
XLogP2.27
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one (CID 4585112) is 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCCN1C(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one?
The InChIKey is BTSJLIUKWDANHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-6-7-9-15(22)20-10-8-11-21(20)16(23)13-12-14(17(2,3)4)18-19(13)5/h6,12H,1,7-11H2,2-5H3.
What are the key properties of 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one?
1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one has a molecular weight of 318.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 4585112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).