3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one

C19H19N3O4 — CID 171909880

IUPAC3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one
SMILESCc1cc(C[C@@H]2CN(C(=O)c3cc4ccccc4oc3=O)C[C@H]2O)n[nH]1
InChIInChI=1S/C19H19N3O4/c1-11-6-14(21-20-11)7-13-9-22(10-16(13)23)18(24)15-8-12-4-2-3-5-17(12)26-19(15)25/h2-6,8,13,16,23H,7,9-10H2,1H3,(H,20,21)/t13-,16-/m1/s1
InChIKeySZBNWTHXTHRDEW-CZUORRHYSA-N
MW353.38 g/mol
LogP1.50
Rot. Bonds3

About 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one

3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one (PubChem CID 171909880) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one
PubChem CID171909880
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one
SMILESCc1cc(C[C@@H]2CN(C(=O)c3cc4ccccc4oc3=O)C[C@H]2O)n[nH]1
InChIInChI=1S/C19H19N3O4/c1-11-6-14(21-20-11)7-13-9-22(10-16(13)23)18(24)15-8-12-4-2-3-5-17(12)26-19(15)25/h2-6,8,13,16,23H,7,9-10H2,1H3,(H,20,21)/t13-,16-/m1/s1
InChIKeySZBNWTHXTHRDEW-CZUORRHYSA-N
XLogP1.50
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)phenyl]-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 134710279
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
CID 135096905
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 135101939
(2-chloro-5-fluorophenyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 134710143
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
CID 134708972
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 135087970
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 135115981
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone
CID 155509807
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone
CID 155499899
1-[3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 135118542
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 135120841
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 135088921

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one (CID 171909880) is 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one is Cc1cc(C[C@@H]2CN(C(=O)c3cc4ccccc4oc3=O)C[C@H]2O)n[nH]1.
What is the InChIKey of 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one?
The InChIKey is SZBNWTHXTHRDEW-CZUORRHYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-11-6-14(21-20-11)7-13-9-22(10-16(13)23)18(24)15-8-12-4-2-3-5-17(12)26-19(15)25/h2-6,8,13,16,23H,7,9-10H2,1H3,(H,20,21)/t13-,16-/m1/s1.
What are the key properties of 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one?
3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one has a molecular weight of 353.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 171909880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).