5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C11H8ClF3N4O — CID 43328167

IUPAC5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCc1cc(C)nc(-n2nc(C(F)(F)F)c(C=O)c2Cl)n1
InChIInChI=1S/C11H8ClF3N4O/c1-5-3-6(2)17-10(16-5)19-9(12)7(4-20)8(18-19)11(13,14)15/h3-4H,1-2H3
InChIKeyAHWWTTVCWACZFE-UHFFFAOYSA-N
MW304.66 g/mol
LogP2.76
Rot. Bonds2

About 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 43328167) has the molecular formula C11H8ClF3N4O and a molecular weight of 304.66 g/mol. Its IUPAC name is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID43328167
Molecular FormulaC11H8ClF3N4O
Molecular Weight304.66 g/mol
Exact Mass304.03
IUPAC Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCc1cc(C)nc(-n2nc(C(F)(F)F)c(C=O)c2Cl)n1
InChIInChI=1S/C11H8ClF3N4O/c1-5-3-6(2)17-10(16-5)19-9(12)7(4-20)8(18-19)11(13,14)15/h3-4H,1-2H3
InChIKeyAHWWTTVCWACZFE-UHFFFAOYSA-N
XLogP2.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 43328167) is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cc1cc(C)nc(-n2nc(C(F)(F)F)c(C=O)c2Cl)n1.
What is the InChIKey of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is AHWWTTVCWACZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O/c1-5-3-6(2)17-10(16-5)19-9(12)7(4-20)8(18-19)11(13,14)15/h3-4H,1-2H3.
What are the key properties of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 304.66 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43328167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).