(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

C17H21N3O2 — CID 75407811

IUPAC(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCC1CC1C(=O)N1CCN(C(=O)/C=C/c2cccnc2)CC1
InChIInChI=1S/C17H21N3O2/c1-13-11-15(13)17(22)20-9-7-19(8-10-20)16(21)5-4-14-3-2-6-18-12-14/h2-6,12-13,15H,7-11H2,1H3/b5-4+
InChIKeyWYBUQGGLQVYZMV-SNAWJCMRSA-N
MW299.37 g/mol
LogP1.42
Rot. Bonds3

About (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 75407811) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID75407811
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCC1CC1C(=O)N1CCN(C(=O)/C=C/c2cccnc2)CC1
InChIInChI=1S/C17H21N3O2/c1-13-11-15(13)17(22)20-9-7-19(8-10-20)16(21)5-4-14-3-2-6-18-12-14/h2-6,12-13,15H,7-11H2,1H3/b5-4+
InChIKeyWYBUQGGLQVYZMV-SNAWJCMRSA-N
XLogP1.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 71998340
(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38078969
(E)-1-[4-(1-propylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56805294
2-methyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 106741747
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56784847
(Z)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 91818614
pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
CID 15950843

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 75407811) is (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is CC1CC1C(=O)N1CCN(C(=O)/C=C/c2cccnc2)CC1.
What is the InChIKey of (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is WYBUQGGLQVYZMV-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-11-15(13)17(22)20-9-7-19(8-10-20)16(21)5-4-14-3-2-6-18-12-14/h2-6,12-13,15H,7-11H2,1H3/b5-4+.
What are the key properties of (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 299.37 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 75407811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).