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

C12H13ClN4O — CID 43145570

IUPAC5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde
SMILESCCc1nn(-c2nc(C)cc(C)n2)c(Cl)c1C=O
InChIInChI=1S/C12H13ClN4O/c1-4-10-9(6-18)11(13)17(16-10)12-14-7(2)5-8(3)15-12/h5-6H,4H2,1-3H3
InChIKeyTZIAWUZAIKPTRB-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.31
Rot. Bonds3

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

5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde (PubChem CID 43145570) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde
PubChem CID43145570
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde
SMILESCCc1nn(-c2nc(C)cc(C)n2)c(Cl)c1C=O
InChIInChI=1S/C12H13ClN4O/c1-4-10-9(6-18)11(13)17(16-10)12-14-7(2)5-8(3)15-12/h5-6H,4H2,1-3H3
InChIKeyTZIAWUZAIKPTRB-UHFFFAOYSA-N
XLogP2.31
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.31
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-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde (CID 43145570) is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde is CCc1nn(-c2nc(C)cc(C)n2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde?
The InChIKey is TZIAWUZAIKPTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-4-10-9(6-18)11(13)17(16-10)12-14-7(2)5-8(3)15-12/h5-6H,4H2,1-3H3.
What are the key properties of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde?
5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carbaldehyde has a molecular weight of 264.72 g/mol, XLogP of 2.31, 3 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-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43145570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).