4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide

C21H22N4O3 — CID 70987847

IUPAC4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCn1ncc2ccc(NC(=O)C3C(=O)NC(CCc4ccccc4)C3O)cc21
InChIInChI=1S/C21H22N4O3/c1-25-17-11-15(9-8-14(17)12-22-25)23-20(27)18-19(26)16(24-21(18)28)10-7-13-5-3-2-4-6-13/h2-6,8-9,11-12,16,18-19,26H,7,10H2,1H3,(H,23,27)(H,24,28)
InChIKeyOQOCMQYFKQHKJA-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.62
Rot. Bonds5

About 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide

4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 70987847) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID70987847
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCn1ncc2ccc(NC(=O)C3C(=O)NC(CCc4ccccc4)C3O)cc21
InChIInChI=1S/C21H22N4O3/c1-25-17-11-15(9-8-14(17)12-22-25)23-20(27)18-19(26)16(24-21(18)28)10-7-13-5-3-2-4-6-13/h2-6,8-9,11-12,16,18-19,26H,7,10H2,1H3,(H,23,27)(H,24,28)
InChIKeyOQOCMQYFKQHKJA-UHFFFAOYSA-N
XLogP1.62
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 70987847) is 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide is Cn1ncc2ccc(NC(=O)C3C(=O)NC(CCc4ccccc4)C3O)cc21.
What is the InChIKey of 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is OQOCMQYFKQHKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-25-17-11-15(9-8-14(17)12-22-25)23-20(27)18-19(26)16(24-21(18)28)10-7-13-5-3-2-4-6-13/h2-6,8-9,11-12,16,18-19,26H,7,10H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide?
4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(1-methylindazol-6-yl)-2-oxo-5-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 70987847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).