4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide

C14H17N3O3 — CID 22510375

IUPAC4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide
SMILESCOCCNC(=O)CCC(=O)n1ncc2ccccc21
InChIInChI=1S/C14H17N3O3/c1-20-9-8-15-13(18)6-7-14(19)17-12-5-3-2-4-11(12)10-16-17/h2-5,10H,6-9H2,1H3,(H,15,18)
InChIKeyQFEYNHCLKXBONH-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.22
Rot. Bonds6

About 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide

4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide (PubChem CID 22510375) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide
PubChem CID22510375
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide
SMILESCOCCNC(=O)CCC(=O)n1ncc2ccccc21
InChIInChI=1S/C14H17N3O3/c1-20-9-8-15-13(18)6-7-14(19)17-12-5-3-2-4-11(12)10-16-17/h2-5,10H,6-9H2,1H3,(H,15,18)
InChIKeyQFEYNHCLKXBONH-UHFFFAOYSA-N
XLogP1.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide?
The IUPAC name of 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide (CID 22510375) is 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide.
What is the SMILES notation for 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide?
The canonical SMILES for 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide is COCCNC(=O)CCC(=O)n1ncc2ccccc21.
What is the InChIKey of 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide?
The InChIKey is QFEYNHCLKXBONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-20-9-8-15-13(18)6-7-14(19)17-12-5-3-2-4-11(12)10-16-17/h2-5,10H,6-9H2,1H3,(H,15,18).
What are the key properties of 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide?
4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide has a molecular weight of 275.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-indazol-1-yl-N-(2-methoxyethyl)-4-oxobutanamide is sourced from PubChem (CID 22510375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).