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

C6H5F3N2O — CID 19754735

IUPAC3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C(F)F)c(C=O)c1F
InChIInChI=1S/C6H5F3N2O/c1-11-6(9)3(2-12)4(10-11)5(7)8/h2,5H,1H3
InChIKeyGTHDMXJJZDXWQO-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.31
Rot. Bonds2

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

3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde (PubChem CID 19754735) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde
PubChem CID19754735
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C(F)F)c(C=O)c1F
InChIInChI=1S/C6H5F3N2O/c1-11-6(9)3(2-12)4(10-11)5(7)8/h2,5H,1H3
InChIKeyGTHDMXJJZDXWQO-UHFFFAOYSA-N
XLogP1.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-1,3-dimethylpyrazole-4-carboxaldehyde
CID 2777397
1,3,5-trimethyl-1H-pyrazole-4-carboxaldehyde
CID 736515
1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 3157461
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 1478459
3-(Difluoromethyl)-5-fluoro-1-methyl-1H-pyrazole-4-carbonyl fluoride
CID 58526622
3,5-Dimethyl-1-propyl-1H-pyrazole-4-carbaldehyde
CID 6486756
5-Fluoro-1,3-dimethyl-1H-pyrazole-4-carbonyl fluoride
CID 10855763
5-fluoro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 18975489
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
CID 19622851
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 53302064
5-(Difluoromethyl)-1-methyl-1h-pyrazole-4-carbaldehyde
CID 53405923
3-bromo-1,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 83908515

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde (CID 19754735) is 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde is Cn1nc(C(F)F)c(C=O)c1F.
What is the InChIKey of 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde?
The InChIKey is GTHDMXJJZDXWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c1-11-6(9)3(2-12)4(10-11)5(7)8/h2,5H,1H3.
What are the key properties of 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde?
3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde has a molecular weight of 178.11 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 19754735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).