1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde

C7H8F2N2O — CID 19622851

IUPAC1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(CC(F)F)cc1C=O
InChIInChI=1S/C7H8F2N2O/c1-5-6(4-12)2-11(10-5)3-7(8)9/h2,4,7H,3H2,1H3
InChIKeyRRPHHACJFVLJAU-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.27
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde

1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 19622851) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID19622851
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(CC(F)F)cc1C=O
InChIInChI=1S/C7H8F2N2O/c1-5-6(4-12)2-11(10-5)3-7(8)9/h2,4,7H,3H2,1H3
InChIKeyRRPHHACJFVLJAU-UHFFFAOYSA-N
XLogP1.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.27
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-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde (CID 19622851) is 1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde is Cc1nn(CC(F)F)cc1C=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is RRPHHACJFVLJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-5-6(4-12)2-11(10-5)3-7(8)9/h2,4,7H,3H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde?
1-(2,2-difluoroethyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 174.15 g/mol, XLogP of 1.27, 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-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 19622851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).