1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate

C28H51N2O3- — CID 59742608

IUPAC1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate
SMILESCCCCCCCCCCCCn1c([O-])c(C=O)c(=O)n1CCCCCCCCCCCC
InChIInChI=1S/C28H52N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-29-27(32)26(25-31)28(33)30(29)24-22-20-18-16-14-12-10-8-6-4-2/h25,32H,3-24H2,1-2H3/p-1
InChIKeyONDGFZMWXQECOR-UHFFFAOYSA-M
MW463.73 g/mol
LogP7.38
Rot. Bonds23

About 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate

1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate (PubChem CID 59742608) has the molecular formula C28H51N2O3- and a molecular weight of 463.73 g/mol. Its IUPAC name is 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate.

Molecular Properties

Compound Name1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate
PubChem CID59742608
Molecular FormulaC28H51N2O3-
Molecular Weight463.73 g/mol
Exact Mass463.39
IUPAC Name1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate
SMILESCCCCCCCCCCCCn1c([O-])c(C=O)c(=O)n1CCCCCCCCCCCC
InChIInChI=1S/C28H52N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-29-27(32)26(25-31)28(33)30(29)24-22-20-18-16-14-12-10-8-6-4-2/h25,32H,3-24H2,1-2H3/p-1
InChIKeyONDGFZMWXQECOR-UHFFFAOYSA-M
XLogP7.38
TPSA67.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate?
The IUPAC name of 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate (CID 59742608) is 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate.
What is the SMILES notation for 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate?
The canonical SMILES for 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate is CCCCCCCCCCCCn1c([O-])c(C=O)c(=O)n1CCCCCCCCCCCC.
What is the InChIKey of 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate?
The InChIKey is ONDGFZMWXQECOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-29-27(32)26(25-31)28(33)30(29)24-22-20-18-16-14-12-10-8-6-4-2/h25,32H,3-24H2,1-2H3/p-1.
What are the key properties of 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate?
1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate has a molecular weight of 463.73 g/mol, XLogP of 7.38, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate is sourced from PubChem (CID 59742608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).