1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde

C10H14N4O2 — CID 28951497

IUPAC1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCNC(=O)C2)c1C=O
InChIInChI=1S/C10H14N4O2/c1-7-8(6-15)10(13(2)12-7)14-4-3-11-9(16)5-14/h6H,3-5H2,1-2H3,(H,11,16)
InChIKeyAIHOORGQFOTSKN-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.52
Rot. Bonds2

About 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde

1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde (PubChem CID 28951497) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde
PubChem CID28951497
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCNC(=O)C2)c1C=O
InChIInChI=1S/C10H14N4O2/c1-7-8(6-15)10(13(2)12-7)14-4-3-11-9(16)5-14/h6H,3-5H2,1-2H3,(H,11,16)
InChIKeyAIHOORGQFOTSKN-UHFFFAOYSA-N
XLogP-0.52
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde (CID 28951497) is 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde is Cc1nn(C)c(N2CCNC(=O)C2)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde?
The InChIKey is AIHOORGQFOTSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-7-8(6-15)10(13(2)12-7)14-4-3-11-9(16)5-14/h6H,3-5H2,1-2H3,(H,11,16).
What are the key properties of 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde?
1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde has a molecular weight of 222.25 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-oxopiperazin-1-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 28951497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).