3-methyl-1-phenylpyrazole-4-carbaldehyde

C11H10N2O — CID 848884

IUPAC3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)cc1C=O
InChIInChI=1S/C11H10N2O/c1-9-10(8-14)7-13(12-9)11-5-3-2-4-6-11/h2-8H,1H3
InChIKeyCVCOOKQWHMGEDQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.99
Rot. Bonds2

About 3-methyl-1-phenylpyrazole-4-carbaldehyde

3-methyl-1-phenylpyrazole-4-carbaldehyde (PubChem CID 848884) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-methyl-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-phenylpyrazole-4-carbaldehyde
PubChem CID848884
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)cc1C=O
InChIInChI=1S/C11H10N2O/c1-9-10(8-14)7-13(12-9)11-5-3-2-4-6-11/h2-8H,1H3
InChIKeyCVCOOKQWHMGEDQ-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 3-methyl-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1-phenylpyrazole-4-carbaldehyde (CID 848884) is 3-methyl-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1-phenylpyrazole-4-carbaldehyde is Cc1nn(-c2ccccc2)cc1C=O.
What is the InChIKey of 3-methyl-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is CVCOOKQWHMGEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-9-10(8-14)7-13(12-9)11-5-3-2-4-6-11/h2-8H,1H3.
What are the key properties of 3-methyl-1-phenylpyrazole-4-carbaldehyde?
3-methyl-1-phenylpyrazole-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 3-methyl-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 848884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).