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

C11H11ClN4O — CID 43145571

IUPAC5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1cc(C)nc(-n2nc(C)c(C=O)c2Cl)n1
InChIInChI=1S/C11H11ClN4O/c1-6-4-7(2)14-11(13-6)16-10(12)9(5-17)8(3)15-16/h4-5H,1-3H3
InChIKeyGBJGHYVCZIDWLR-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.05
Rot. Bonds2

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

5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 43145571) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde
PubChem CID43145571
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde
SMILESCc1cc(C)nc(-n2nc(C)c(C=O)c2Cl)n1
InChIInChI=1S/C11H11ClN4O/c1-6-4-7(2)14-11(13-6)16-10(12)9(5-17)8(3)15-16/h4-5H,1-3H3
InChIKeyGBJGHYVCZIDWLR-UHFFFAOYSA-N
XLogP2.05
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.05
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-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde (CID 43145571) is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde is Cc1cc(C)nc(-n2nc(C)c(C=O)c2Cl)n1.
What is the InChIKey of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is GBJGHYVCZIDWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-6-4-7(2)14-11(13-6)16-10(12)9(5-17)8(3)15-16/h4-5H,1-3H3.
What are the key properties of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde?
5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 250.69 g/mol, XLogP of 2.05, 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-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43145571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).