1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one

C17H16N4O2S — CID 4999828

IUPAC1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)N1CCCN1C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C17H16N4O2S/c1-2-3-7-15(22)20-9-5-10-21(20)17(23)14-12-24-16(19-14)13-6-4-8-18-11-13/h1,4,6,8,11-12H,3,5,7,9-10H2
InChIKeyZODSBQOYAHHGHU-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.21
Rot. Bonds4

About 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one

1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one (PubChem CID 4999828) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one.

Molecular Properties

Compound Name1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
PubChem CID4999828
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)N1CCCN1C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C17H16N4O2S/c1-2-3-7-15(22)20-9-5-10-21(20)17(23)14-12-24-16(19-14)13-6-4-8-18-11-13/h1,4,6,8,11-12H,3,5,7,9-10H2
InChIKeyZODSBQOYAHHGHU-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3806511
N-propan-2-yl-2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxamide
CID 3793078
3-methyl-N-[2-oxo-2-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]ethyl]butanamide
CID 4989358
propyl 2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxylate
CID 3570099
N-(2-phenylethyl)-2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxamide
CID 3438111
3-methyl-N-[2-oxo-2-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]ethyl]benzamide
CID 4584985
4-[[3-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carbonyl]-2-pyridinyl]sulfanyl]butanenitrile
CID 3366273
N-(4-acetylphenyl)-2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidine-1-carboxamide
CID 3530439
morpholin-4-yl-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 23467920
bis(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 175265157
1-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 22888692
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 95714293

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one?
The IUPAC name of 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one (CID 4999828) is 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one.
What is the SMILES notation for 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one?
The canonical SMILES for 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one is C#CCCC(=O)N1CCCN1C(=O)c1csc(-c2cccnc2)n1.
What is the InChIKey of 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one?
The InChIKey is ZODSBQOYAHHGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-3-7-15(22)20-9-5-10-21(20)17(23)14-12-24-16(19-14)13-6-4-8-18-11-13/h1,4,6,8,11-12H,3,5,7,9-10H2.
What are the key properties of 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one?
1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one has a molecular weight of 340.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrazolidin-1-yl]pent-4-yn-1-one is sourced from PubChem (CID 4999828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).