4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one

C12H22N2O2 — CID 2730789

IUPAC4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
SMILESCCCCCCCc1c(COC)[nH][nH]c1=O
InChIInChI=1S/C12H22N2O2/c1-3-4-5-6-7-8-10-11(9-16-2)13-14-12(10)15/h3-9H2,1-2H3,(H2,13,14,15)
InChIKeyHQZOBOLCESAPAV-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.36
Rot. Bonds8

About 4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one

4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one (PubChem CID 2730789) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
PubChem CID2730789
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one
SMILESCCCCCCCc1c(COC)[nH][nH]c1=O
InChIInChI=1S/C12H22N2O2/c1-3-4-5-6-7-8-10-11(9-16-2)13-14-12(10)15/h3-9H2,1-2H3,(H2,13,14,15)
InChIKeyHQZOBOLCESAPAV-UHFFFAOYSA-N
XLogP2.36
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one (CID 2730789) is 4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one is CCCCCCCc1c(COC)[nH][nH]c1=O.
What is the InChIKey of 4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is HQZOBOLCESAPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-4-5-6-7-8-10-11(9-16-2)13-14-12(10)15/h3-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one?
4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 226.32 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-5-(methoxymethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2730789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).