4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran

C25H29N5O4 — CID 144777671

IUPAC4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran
SMILESCC(=O)N1CCN(C=O)CC1.COc1ccc(-c2ccn[nH]2)cn1.Cc1coc2ccccc12
InChIInChI=1S/C9H9N3O.C9H8O.C7H12N2O2/c1-13-9-3-2-7(6-10-9)8-4-5-11-12-8;1-7-6-10-9-5-3-2-4-8(7)9;1-7(11)9-4-2-8(6-10)3-5-9/h2-6H,1H3,(H,11,12);2-6H,1H3;6H,2-5H2,1H3
InChIKeyZAPQMANYXUDETR-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.53
Rot. Bonds3

About 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran

4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran (PubChem CID 144777671) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran.

Molecular Properties

Compound Name4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran
PubChem CID144777671
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran
SMILESCC(=O)N1CCN(C=O)CC1.COc1ccc(-c2ccn[nH]2)cn1.Cc1coc2ccccc12
InChIInChI=1S/C9H9N3O.C9H8O.C7H12N2O2/c1-13-9-3-2-7(6-10-9)8-4-5-11-12-8;1-7-6-10-9-5-3-2-4-8(7)9;1-7(11)9-4-2-8(6-10)3-5-9/h2-6H,1H3,(H,11,12);2-6H,1H3;6H,2-5H2,1H3
InChIKeyZAPQMANYXUDETR-UHFFFAOYSA-N
XLogP3.53
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-(Benzyloxy)phenyl)-N'-(3-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 9560074
3-[(2S)-2-amino-3-phenylpropoxy]-5-[3-(furan-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridine
CID 23647441
4-(Furan-3-Yl)-3-Phenyl-2~{h}-Pyrazolo[4,3-C]pyridine
CID 119025602
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 57394348
N-(cyclopropyl(pyridin-2-yl)methyl)-3-(4-((1-formylpiperidin-4-yl)oxy)phenyl)-1H-indazole-5-carboxamide
CID 86711045
N-(cyclopentyl(pyridin-2-yl)methyl)-3-(4-((1-methylpiperidin-4-yl)oxy)phenyl)-1H-indazole-5-carboxamide
CID 89971850
3-[4-[[(1S,5R)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]-N-(3-methyl-1-pyridin-2-ylbutyl)-1H-indazole-5-carboxamide
CID 118735386
6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 139431455
(E)-3-(2-((4-methylbenzyl)oxy)phenyl)-N'-(pyridin-3-ylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6866659
N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 6901353
N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 6905845
2-[2-(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine
CID 16191107

Frequently Asked Questions

What is the IUPAC name of 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran?
The IUPAC name of 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran (CID 144777671) is 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran.
What is the SMILES notation for 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran?
The canonical SMILES for 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran is CC(=O)N1CCN(C=O)CC1.COc1ccc(-c2ccn[nH]2)cn1.Cc1coc2ccccc12.
What is the InChIKey of 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran?
The InChIKey is ZAPQMANYXUDETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.C9H8O.C7H12N2O2/c1-13-9-3-2-7(6-10-9)8-4-5-11-12-8;1-7-6-10-9-5-3-2-4-8(7)9;1-7(11)9-4-2-8(6-10)3-5-9/h2-6H,1H3,(H,11,12);2-6H,1H3;6H,2-5H2,1H3.
What are the key properties of 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran?
4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran has a molecular weight of 463.54 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylpiperazine-1-carbaldehyde;2-methoxy-5-(1H-pyrazol-5-yl)pyridine;3-methyl-1-benzofuran is sourced from PubChem (CID 144777671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).