2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde

C14H21N3O3 — CID 123848272

IUPAC2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde
SMILESCCN(c1c(C)c(C(=O)C=O)nn1C)C1CCOCC1
InChIInChI=1S/C14H21N3O3/c1-4-17(11-5-7-20-8-6-11)14-10(2)13(12(19)9-18)15-16(14)3/h9,11H,4-8H2,1-3H3
InChIKeyJSTHNVZQTOGBTD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.12
Rot. Bonds5

About 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde

2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde (PubChem CID 123848272) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde
PubChem CID123848272
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde
SMILESCCN(c1c(C)c(C(=O)C=O)nn1C)C1CCOCC1
InChIInChI=1S/C14H21N3O3/c1-4-17(11-5-7-20-8-6-11)14-10(2)13(12(19)9-18)15-16(14)3/h9,11H,4-8H2,1-3H3
InChIKeyJSTHNVZQTOGBTD-UHFFFAOYSA-N
XLogP1.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde (CID 123848272) is 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde is CCN(c1c(C)c(C(=O)C=O)nn1C)C1CCOCC1.
What is the InChIKey of 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde?
The InChIKey is JSTHNVZQTOGBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-17(11-5-7-20-8-6-11)14-10(2)13(12(19)9-18)15-16(14)3/h9,11H,4-8H2,1-3H3.
What are the key properties of 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde?
2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde has a molecular weight of 279.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[ethyl(oxan-4-yl)amino]-1,4-dimethylpyrazol-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 123848272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).