1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one

C20H23N5O2 — CID 52812350

IUPAC1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCC(n2cncn2)CC1
InChIInChI=1S/C20H23N5O2/c26-19(23-12-9-18(10-13-23)25-15-21-14-22-25)8-5-16-3-6-17(7-4-16)24-11-1-2-20(24)27/h3-8,14-15,18H,1-2,9-13H2/b8-5+
InChIKeyCGXGAGJXYVHQOX-VMPITWQZSA-N
MW365.44 g/mol
LogP2.28
Rot. Bonds4

About 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one (PubChem CID 52812350) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
PubChem CID52812350
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCC(n2cncn2)CC1
InChIInChI=1S/C20H23N5O2/c26-19(23-12-9-18(10-13-23)25-15-21-14-22-25)8-5-16-3-6-17(7-4-16)24-11-1-2-20(24)27/h3-8,14-15,18H,1-2,9-13H2/b8-5+
InChIKeyCGXGAGJXYVHQOX-VMPITWQZSA-N
XLogP2.28
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 110886824
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361387
1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 36508764
1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 166255507
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
1-[4-[(E)-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 24653461
1-[4-[(E)-3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
CID 24610507
N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 55491808
1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 55500155
1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71782909
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one (CID 52812350) is 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCC(n2cncn2)CC1.
What is the InChIKey of 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one?
The InChIKey is CGXGAGJXYVHQOX-VMPITWQZSA-N. The full InChI is InChI=1S/C20H23N5O2/c26-19(23-12-9-18(10-13-23)25-15-21-14-22-25)8-5-16-3-6-17(7-4-16)24-11-1-2-20(24)27/h3-8,14-15,18H,1-2,9-13H2/b8-5+.
What are the key properties of 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one has a molecular weight of 365.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-oxo-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 52812350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).