2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde

C11H15N3O2 — CID 175608993

IUPAC2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde
SMILESCn1ccc(C2CCC(C(=O)C=O)NC2)n1
InChIInChI=1S/C11H15N3O2/c1-14-5-4-9(13-14)8-2-3-10(12-6-8)11(16)7-15/h4-5,7-8,10,12H,2-3,6H2,1H3
InChIKeyPVNVJPFZEFFOIH-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.02
Rot. Bonds3

About 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde

2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde (PubChem CID 175608993) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde
PubChem CID175608993
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde
SMILESCn1ccc(C2CCC(C(=O)C=O)NC2)n1
InChIInChI=1S/C11H15N3O2/c1-14-5-4-9(13-14)8-2-3-10(12-6-8)11(16)7-15/h4-5,7-8,10,12H,2-3,6H2,1H3
InChIKeyPVNVJPFZEFFOIH-UHFFFAOYSA-N
XLogP0.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-1-methylpyrazole
CID 23300003
2-methyl-4-(1-methylpyrazol-3-yl)piperidine
CID 106781759
3-(3-bromocyclopentyl)-1-methylpyrazole
CID 103131970
1-methyl-3-(1-methylazetidin-3-yl)pyrazole
CID 90070858
3-methyl-5-(1-methylpyrazol-3-yl)piperidine
CID 106781749
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
2-(1-methylpyrazol-3-yl)-1,3-thiazolidine-4-carboxylic acid
CID 131071428
(2,5-dimethylfuran-3-yl)-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 121021012
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
N-[2-(1-methylpyrazol-3-yl)ethyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 106105238
2-(1-methylpyrazol-3-yl)azepane
CID 103729377
N,N-dimethyl-4-[4-(1-methylpyrazol-3-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 121021010

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde (CID 175608993) is 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde is Cn1ccc(C2CCC(C(=O)C=O)NC2)n1.
What is the InChIKey of 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is PVNVJPFZEFFOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-14-5-4-9(13-14)8-2-3-10(12-6-8)11(16)7-15/h4-5,7-8,10,12H,2-3,6H2,1H3.
What are the key properties of 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde?
2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 221.26 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-methylpyrazol-3-yl)piperidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175608993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).