3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde

C8H11F2N3O — CID 58764261

IUPAC3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde
SMILESCN(C)c1c(C=O)c(C(F)F)nn1C
InChIInChI=1S/C8H11F2N3O/c1-12(2)8-5(4-14)6(7(9)10)11-13(8)3/h4,7H,1-3H3
InChIKeyDNFWBOYYZVXTIC-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.24
Rot. Bonds3

About 3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde

3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde (PubChem CID 58764261) has the molecular formula C8H11F2N3O and a molecular weight of 203.19 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde
PubChem CID58764261
Molecular FormulaC8H11F2N3O
Molecular Weight203.19 g/mol
Exact Mass203.09
IUPAC Name3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde
SMILESCN(C)c1c(C=O)c(C(F)F)nn1C
InChIInChI=1S/C8H11F2N3O/c1-12(2)8-5(4-14)6(7(9)10)11-13(8)3/h4,7H,1-3H3
InChIKeyDNFWBOYYZVXTIC-UHFFFAOYSA-N
XLogP1.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde (CID 58764261) is 3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde is CN(C)c1c(C=O)c(C(F)F)nn1C.
What is the InChIKey of 3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is DNFWBOYYZVXTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O/c1-12(2)8-5(4-14)6(7(9)10)11-13(8)3/h4,7H,1-3H3.
What are the key properties of 3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde?
3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 203.19 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(dimethylamino)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 58764261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).