1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde

C28H52N2O3 — CID 135733701

IUPAC1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde
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
InChIKeyONDGFZMWXQECOR-UHFFFAOYSA-N
MW464.74 g/mol
LogP8.01
Rot. Bonds23

About 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde

1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde (PubChem CID 135733701) has the molecular formula C28H52N2O3 and a molecular weight of 464.74 g/mol. Its IUPAC name is 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde
PubChem CID135733701
Molecular FormulaC28H52N2O3
Molecular Weight464.74 g/mol
Exact Mass464.40
IUPAC Name1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde
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
InChIKeyONDGFZMWXQECOR-UHFFFAOYSA-N
XLogP8.01
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 58.01
H-Bond Donors ≤ 51
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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Related Compounds

1,2-didecyl-5-hydroxy-4-methanimidoylpyrazol-3-one
CID 135733703
1,2-didodecyl-4-formyl-5-oxopyrazol-3-olate
CID 59742608
2-hexyl-6-hydroxybenzaldehyde
CID 19389412
3-dodecyl-4-hydroxy-1-methylimidazol-2-one
CID 91073512
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
6-hydroxy-1,3-dimethyl-5-octanoylpyrimidine-2,4-dione
CID 136593527
4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione
CID 163625566
2,6-dihydroxy-3-pentylbenzaldehyde
CID 87948627
1-methyl-4-pentadecylpyrrole-2-carbaldehyde
CID 20503632
1-decyl-3-hydroxy-2-methylpyridin-4-one
CID 14956309
3,4-diamino-2-hexyl-6-hydroxybenzaldehyde
CID 87391118
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715

Frequently Asked Questions

What is the IUPAC name of 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde?
The IUPAC name of 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde (CID 135733701) is 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde.
What is the SMILES notation for 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde?
The canonical SMILES for 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde is CCCCCCCCCCCCn1c(O)c(C=O)c(=O)n1CCCCCCCCCCCC.
What is the InChIKey of 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde?
The InChIKey is ONDGFZMWXQECOR-UHFFFAOYSA-N. 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.
What are the key properties of 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde?
1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde has a molecular weight of 464.74 g/mol, XLogP of 8.01, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde is sourced from PubChem (CID 135733701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).