5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one

C17H17N3O3 — CID 166254949

IUPAC5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one
SMILESO=C(c1cccc(C#CCO)c1)N1CCC(c2cc(=O)[nH][nH]2)C1
InChIInChI=1S/C17H17N3O3/c21-8-2-4-12-3-1-5-13(9-12)17(23)20-7-6-14(11-20)15-10-16(22)19-18-15/h1,3,5,9-10,14,21H,6-8,11H2,(H2,18,19,22)
InChIKeyHRFDTZZAMVNHCD-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.68
Rot. Bonds2

About 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one

5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one (PubChem CID 166254949) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one
PubChem CID166254949
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one
SMILESO=C(c1cccc(C#CCO)c1)N1CCC(c2cc(=O)[nH][nH]2)C1
InChIInChI=1S/C17H17N3O3/c21-8-2-4-12-3-1-5-13(9-12)17(23)20-7-6-14(11-20)15-10-16(22)19-18-15/h1,3,5,9-10,14,21H,6-8,11H2,(H2,18,19,22)
InChIKeyHRFDTZZAMVNHCD-UHFFFAOYSA-N
XLogP0.68
TPSA89.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102963979
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 65324734
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394278
7-[3-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 167752083

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one (CID 166254949) is 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one is O=C(c1cccc(C#CCO)c1)N1CCC(c2cc(=O)[nH][nH]2)C1.
What is the InChIKey of 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is HRFDTZZAMVNHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-8-2-4-12-3-1-5-13(9-12)17(23)20-7-6-14(11-20)15-10-16(22)19-18-15/h1,3,5,9-10,14,21H,6-8,11H2,(H2,18,19,22).
What are the key properties of 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one?
5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 311.34 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 166254949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).