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

C12H13ClN4O2 — CID 79822910

IUPAC5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2cc(C)nc(C)n2)c(Cl)c1C=O
InChIInChI=1S/C12H13ClN4O2/c1-7-4-11(15-8(2)14-7)17-12(13)9(5-18)10(16-17)6-19-3/h4-5H,6H2,1-3H3
InChIKeyWYDIHCQKZKQWNF-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.89
Rot. Bonds4

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

5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde (PubChem CID 79822910) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
PubChem CID79822910
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2cc(C)nc(C)n2)c(Cl)c1C=O
InChIInChI=1S/C12H13ClN4O2/c1-7-4-11(15-8(2)14-7)17-12(13)9(5-18)10(16-17)6-19-3/h4-5H,6H2,1-3H3
InChIKeyWYDIHCQKZKQWNF-UHFFFAOYSA-N
XLogP1.89
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde (CID 79822910) is 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde is COCc1nn(-c2cc(C)nc(C)n2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde?
The InChIKey is WYDIHCQKZKQWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-4-11(15-8(2)14-7)17-12(13)9(5-18)10(16-17)6-19-3/h4-5H,6H2,1-3H3.
What are the key properties of 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde?
5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde has a molecular weight of 280.72 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,6-dimethylpyrimidin-4-yl)-3-(methoxymethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 79822910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).