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

C8H10F2N2O — CID 19622849

IUPAC1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(CC(F)F)c(C)c1C=O
InChIInChI=1S/C8H10F2N2O/c1-5-7(4-13)6(2)12(11-5)3-8(9)10/h4,8H,3H2,1-2H3
InChIKeyHKTAGCYYLDKUEB-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.58
Rot. Bonds3

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

1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 19622849) has the molecular formula C8H10F2N2O and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID19622849
Molecular FormulaC8H10F2N2O
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(CC(F)F)c(C)c1C=O
InChIInChI=1S/C8H10F2N2O/c1-5-7(4-13)6(2)12(11-5)3-8(9)10/h4,8H,3H2,1-2H3
InChIKeyHKTAGCYYLDKUEB-UHFFFAOYSA-N
XLogP1.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.58
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-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde (CID 19622849) is 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(CC(F)F)c(C)c1C=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is HKTAGCYYLDKUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O/c1-5-7(4-13)6(2)12(11-5)3-8(9)10/h4,8H,3H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde?
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 188.18 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 19622849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).