acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one

C21H20ClN5O — CID 177188663

IUPACacetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one
SMILESC#C.Cc1ccc(Cl)nc1.O=C1CCCN1c1cnc(-c2ccncc2)cn1
InChIInChI=1S/C13H12N4O.C6H6ClN.C2H2/c18-13-2-1-7-17(13)12-9-15-11(8-16-12)10-3-5-14-6-4-10;1-5-2-3-6(7)8-4-5;1-2/h3-6,8-9H,1-2,7H2;2-4H,1H3;1-2H
InChIKeyHCQJMOYWORWYIM-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.96
Rot. Bonds2

About acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one

acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one (PubChem CID 177188663) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Nameacetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one
PubChem CID177188663
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Nameacetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one
SMILESC#C.Cc1ccc(Cl)nc1.O=C1CCCN1c1cnc(-c2ccncc2)cn1
InChIInChI=1S/C13H12N4O.C6H6ClN.C2H2/c18-13-2-1-7-17(13)12-9-15-11(8-16-12)10-3-5-14-6-4-10;1-5-2-3-6(7)8-4-5;1-2/h3-6,8-9H,1-2,7H2;2-4H,1H3;1-2H
InChIKeyHCQJMOYWORWYIM-UHFFFAOYSA-N
XLogP3.96
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one?
The IUPAC name of acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one (CID 177188663) is acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one.
What is the SMILES notation for acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one?
The canonical SMILES for acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one is C#C.Cc1ccc(Cl)nc1.O=C1CCCN1c1cnc(-c2ccncc2)cn1.
What is the InChIKey of acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one?
The InChIKey is HCQJMOYWORWYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O.C6H6ClN.C2H2/c18-13-2-1-7-17(13)12-9-15-11(8-16-12)10-3-5-14-6-4-10;1-5-2-3-6(7)8-4-5;1-2/h3-6,8-9H,1-2,7H2;2-4H,1H3;1-2H.
What are the key properties of acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one?
acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one has a molecular weight of 393.88 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-chloro-5-methylpyridine;1-(5-pyridin-4-ylpyrazin-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 177188663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).