1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde

C12H10F2N2O — CID 24694840

IUPAC1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C=O
InChIInChI=1S/C12H10F2N2O/c1-7-10(6-17)8(2)16(15-7)12-4-3-9(13)5-11(12)14/h3-6H,1-2H3
InChIKeyINEVOTSMFVMARO-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.58
Rot. Bonds2

About 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde

1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 24694840) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID24694840
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C=O
InChIInChI=1S/C12H10F2N2O/c1-7-10(6-17)8(2)16(15-7)12-4-3-9(13)5-11(12)14/h3-6H,1-2H3
InChIKeyINEVOTSMFVMARO-UHFFFAOYSA-N
XLogP2.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.58
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-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde (CID 24694840) is 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(-c2ccc(F)cc2F)c(C)c1C=O.
What is the InChIKey of 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is INEVOTSMFVMARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O/c1-7-10(6-17)8(2)16(15-7)12-4-3-9(13)5-11(12)14/h3-6H,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde?
1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 236.22 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 24694840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).