1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C17H20N4O2 — CID 91942549

IUPAC1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1CCC(c2nnc3n2CCC3)CC1
InChIInChI=1S/C17H20N4O2/c22-16(6-5-14-3-2-12-23-14)20-10-7-13(8-11-20)17-19-18-15-4-1-9-21(15)17/h2-3,5-6,12-13H,1,4,7-11H2
InChIKeyVCFFAHJXDGUGSI-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.24
Rot. Bonds3

About 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 91942549) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID91942549
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccco1)N1CCC(c2nnc3n2CCC3)CC1
InChIInChI=1S/C17H20N4O2/c22-16(6-5-14-3-2-12-23-14)20-10-7-13(8-11-20)17-19-18-15-4-1-9-21(15)17/h2-3,5-6,12-13H,1,4,7-11H2
InChIKeyVCFFAHJXDGUGSI-UHFFFAOYSA-N
XLogP2.24
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one with MolForge

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Related Compounds

2-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479746
3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479750
[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(furan-2-yl)cyclopropyl]methanone
CID 95588595
1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 171136536
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
(E)-3-(furan-2-yl)-1-[(3R)-3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 124891869
(E)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 35348217
3-(furan-2-yl)-1-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 72690259
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 55555916
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 91942549) is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(C=Cc1ccco1)N1CCC(c2nnc3n2CCC3)CC1.
What is the InChIKey of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is VCFFAHJXDGUGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-16(6-5-14-3-2-12-23-14)20-10-7-13(8-11-20)17-19-18-15-4-1-9-21(15)17/h2-3,5-6,12-13H,1,4,7-11H2.
What are the key properties of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 91942549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).