[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone

C15H25N3O4 — CID 70745502

IUPAC[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CCOCC(CO)C1
InChIInChI=1S/C15H25N3O4/c1-3-21-7-5-18-14(8-12(2)16-18)15(20)17-4-6-22-11-13(9-17)10-19/h8,13,19H,3-7,9-11H2,1-2H3
InChIKeyMJMFHEGTHKQPNZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.31
Rot. Bonds6

About [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone

[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 70745502) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID70745502
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CCOCC(CO)C1
InChIInChI=1S/C15H25N3O4/c1-3-21-7-5-18-14(8-12(2)16-18)15(20)17-4-6-22-11-13(9-17)10-19/h8,13,19H,3-7,9-11H2,1-2H3
InChIKeyMJMFHEGTHKQPNZ-UHFFFAOYSA-N
XLogP0.31
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone (CID 70745502) is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone is CCOCCn1nc(C)cc1C(=O)N1CCOCC(CO)C1.
What is the InChIKey of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is MJMFHEGTHKQPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-3-21-7-5-18-14(8-12(2)16-18)15(20)17-4-6-22-11-13(9-17)10-19/h8,13,19H,3-7,9-11H2,1-2H3.
What are the key properties of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 311.38 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 70745502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).