2-(2-methylphenyl)pyrazole-3-carbaldehyde

C11H10N2O — CID 91647702

IUPAC2-(2-methylphenyl)pyrazole-3-carbaldehyde
SMILESCc1ccccc1-n1nccc1C=O
InChIInChI=1S/C11H10N2O/c1-9-4-2-3-5-11(9)13-10(8-14)6-7-12-13/h2-8H,1H3
InChIKeyLCCRZIUVUDSELH-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.99
Rot. Bonds2

About 2-(2-methylphenyl)pyrazole-3-carbaldehyde

2-(2-methylphenyl)pyrazole-3-carbaldehyde (PubChem CID 91647702) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(2-methylphenyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(2-methylphenyl)pyrazole-3-carbaldehyde
PubChem CID91647702
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name2-(2-methylphenyl)pyrazole-3-carbaldehyde
SMILESCc1ccccc1-n1nccc1C=O
InChIInChI=1S/C11H10N2O/c1-9-4-2-3-5-11(9)13-10(8-14)6-7-12-13/h2-8H,1H3
InChIKeyLCCRZIUVUDSELH-UHFFFAOYSA-N
XLogP1.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)pyrazole-3-carbaldehyde?
The IUPAC name of 2-(2-methylphenyl)pyrazole-3-carbaldehyde (CID 91647702) is 2-(2-methylphenyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 2-(2-methylphenyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 2-(2-methylphenyl)pyrazole-3-carbaldehyde is Cc1ccccc1-n1nccc1C=O.
What is the InChIKey of 2-(2-methylphenyl)pyrazole-3-carbaldehyde?
The InChIKey is LCCRZIUVUDSELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-9-4-2-3-5-11(9)13-10(8-14)6-7-12-13/h2-8H,1H3.
What are the key properties of 2-(2-methylphenyl)pyrazole-3-carbaldehyde?
2-(2-methylphenyl)pyrazole-3-carbaldehyde has a molecular weight of 186.21 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 91647702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).