1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde

C12H14N4O3 — CID 101441562

IUPAC1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CCOCCn2cc(C=O)cn2)c1
InChIInChI=1S/C12H14N4O3/c17-9-11-5-13-15(7-11)1-3-19-4-2-16-8-12(10-18)6-14-16/h5-10H,1-4H2
InChIKeyHLQBPDSXLBYFCT-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.42
Rot. Bonds8

About 1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde

1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde (PubChem CID 101441562) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde
PubChem CID101441562
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CCOCCn2cc(C=O)cn2)c1
InChIInChI=1S/C12H14N4O3/c17-9-11-5-13-15(7-11)1-3-19-4-2-16-8-12(10-18)6-14-16/h5-10H,1-4H2
InChIKeyHLQBPDSXLBYFCT-UHFFFAOYSA-N
XLogP0.42
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde (CID 101441562) is 1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde is O=Cc1cnn(CCOCCn2cc(C=O)cn2)c1.
What is the InChIKey of 1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde?
The InChIKey is HLQBPDSXLBYFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-9-11-5-13-15(7-11)1-3-19-4-2-16-8-12(10-18)6-14-16/h5-10H,1-4H2.
What are the key properties of 1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde?
1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde has a molecular weight of 262.27 g/mol, XLogP of 0.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 101441562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).