4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one

C17H17N5O — CID 168658342

IUPAC4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1
InChIInChI=1S/C17H17N5O/c18-21-20-11-15-10-17(23)22(12-15)16-3-1-13(2-4-16)9-14-5-7-19-8-6-14/h1-8,15H,9-12H2
InChIKeyNSLSUQNKPKEWHN-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.34
Rot. Bonds5

About 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 168658342) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one
PubChem CID168658342
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1
InChIInChI=1S/C17H17N5O/c18-21-20-11-15-10-17(23)22(12-15)16-3-1-13(2-4-16)9-14-5-7-19-8-6-14/h1-8,15H,9-12H2
InChIKeyNSLSUQNKPKEWHN-UHFFFAOYSA-N
XLogP3.34
TPSA81.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolidin-2-one
CID 168655876
4-(azidomethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
CID 168657810
4-(azidomethyl)-1-(2,6-dimethyl-4-pyridinyl)pyrrolidin-2-one
CID 168656894
N-[4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 168655968
4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one
CID 168655792
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168657848
5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride
CID 50879693
4-(azidomethyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-2-one
CID 168658246
5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 168658238
4-(azidomethyl)-1-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-2-one
CID 168657805

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one (CID 168658342) is 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1.
What is the InChIKey of 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one?
The InChIKey is NSLSUQNKPKEWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-21-20-11-15-10-17(23)22(12-15)16-3-1-13(2-4-16)9-14-5-7-19-8-6-14/h1-8,15H,9-12H2.
What are the key properties of 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 307.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168658342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).