1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one

C16H19N3O — CID 160821976

IUPAC1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@H]1CCCN(c2n[nH]c3ccccc23)C1
InChIInChI=1S/C16H19N3O/c1-2-13(20)10-12-6-5-9-19(11-12)16-14-7-3-4-8-15(14)17-18-16/h2-4,7-8,12H,1,5-6,9-11H2,(H,17,18)/t12-/m1/s1
InChIKeyAYQLLFJIDUFZOD-GFCCVEGCSA-N
MW269.35 g/mol
LogP2.92
Rot. Bonds4

About 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one

1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one (PubChem CID 160821976) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one
PubChem CID160821976
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@H]1CCCN(c2n[nH]c3ccccc23)C1
InChIInChI=1S/C16H19N3O/c1-2-13(20)10-12-6-5-9-19(11-12)16-14-7-3-4-8-15(14)17-18-16/h2-4,7-8,12H,1,5-6,9-11H2,(H,17,18)/t12-/m1/s1
InChIKeyAYQLLFJIDUFZOD-GFCCVEGCSA-N
XLogP2.92
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1H-indazol-3-yl)pyrrolidin-3-yl]acetic acid
CID 82622618
[1-(1H-indazol-3-yl)pyrrolidin-3-yl]methanamine
CID 83821652
3-(azocan-1-yl)-1H-indazole
CID 178043244
3-[4-(2-pyrrolidin-2-ylethyl)piperazin-1-yl]-1H-indazole
CID 77421538
ethane;3-(4-methylpiperazin-1-yl)-1H-indazole
CID 54533851
2-[1-(2-phenylquinazolin-4-yl)piperidin-3-yl]acetamide
CID 133355934
2-cyclopentyl-N-(1H-indazol-3-yl)acetamide
CID 55023308
3-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butyl]-5-methyl-1,3-thiazolidin-2-one
CID 70340905
2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 62687658
2-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]methylamino]acetic acid
CID 106814248
N-[1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]-1H-indazole-3-carboxamide
CID 167764107
N-[1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-1H-indazole-3-carboxamide
CID 167983413

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one?
The IUPAC name of 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one (CID 160821976) is 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one.
What is the SMILES notation for 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one?
The canonical SMILES for 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1CCCN(c2n[nH]c3ccccc23)C1.
What is the InChIKey of 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one?
The InChIKey is AYQLLFJIDUFZOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O/c1-2-13(20)10-12-6-5-9-19(11-12)16-14-7-3-4-8-15(14)17-18-16/h2-4,7-8,12H,1,5-6,9-11H2,(H,17,18)/t12-/m1/s1.
What are the key properties of 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one?
1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one has a molecular weight of 269.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(1H-indazol-3-yl)piperidin-3-yl]but-3-en-2-one is sourced from PubChem (CID 160821976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).