1-(4-methylphenyl)pyrazole-4-carbaldehyde

C11H10N2O — CID 820137

IUPAC1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)cn2)cc1
InChIInChI=1S/C11H10N2O/c1-9-2-4-11(5-3-9)13-7-10(8-14)6-12-13/h2-8H,1H3
InChIKeyLFWZUGUMUQRWIU-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.99
Rot. Bonds2

About 1-(4-methylphenyl)pyrazole-4-carbaldehyde

1-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 820137) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID820137
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)cn2)cc1
InChIInChI=1S/C11H10N2O/c1-9-2-4-11(5-3-9)13-7-10(8-14)6-12-13/h2-8H,1H3
InChIKeyLFWZUGUMUQRWIU-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 1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 820137) is 1-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2cc(C=O)cn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is LFWZUGUMUQRWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-9-2-4-11(5-3-9)13-7-10(8-14)6-12-13/h2-8H,1H3.
What are the key properties of 1-(4-methylphenyl)pyrazole-4-carbaldehyde?
1-(4-methylphenyl)pyrazole-4-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 1-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 820137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).