5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde

C8H8N4O — CID 106758341

IUPAC5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde
SMILESCn1nccc1-c1[nH]ncc1C=O
InChIInChI=1S/C8H8N4O/c1-12-7(2-3-10-12)8-6(5-13)4-9-11-8/h2-5H,1H3,(H,9,11)
InChIKeyWEXUUKWXZXBUIK-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.62
Rot. Bonds2

About 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde

5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde (PubChem CID 106758341) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde
PubChem CID106758341
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde
SMILESCn1nccc1-c1[nH]ncc1C=O
InChIInChI=1S/C8H8N4O/c1-12-7(2-3-10-12)8-6(5-13)4-9-11-8/h2-5H,1H3,(H,9,11)
InChIKeyWEXUUKWXZXBUIK-UHFFFAOYSA-N
XLogP0.62
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde (CID 106758341) is 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde is Cn1nccc1-c1[nH]ncc1C=O.
What is the InChIKey of 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is WEXUUKWXZXBUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-12-7(2-3-10-12)8-6(5-13)4-9-11-8/h2-5H,1H3,(H,9,11).
What are the key properties of 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde?
5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 176.18 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpyrazol-3-yl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 106758341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).