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

C13H15ClN4O — CID 43328165

IUPAC5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCc1cc(C)nc(-n2nc(C(C)C)c(C=O)c2Cl)n1
InChIInChI=1S/C13H15ClN4O/c1-7(2)11-10(6-19)12(14)18(17-11)13-15-8(3)5-9(4)16-13/h5-7H,1-4H3
InChIKeyJANOVYVUFZWERF-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.87
Rot. Bonds3

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

5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 43328165) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID43328165
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCc1cc(C)nc(-n2nc(C(C)C)c(C=O)c2Cl)n1
InChIInChI=1S/C13H15ClN4O/c1-7(2)11-10(6-19)12(14)18(17-11)13-15-8(3)5-9(4)16-13/h5-7H,1-4H3
InChIKeyJANOVYVUFZWERF-UHFFFAOYSA-N
XLogP2.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.87
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-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde (CID 43328165) is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde is Cc1cc(C)nc(-n2nc(C(C)C)c(C=O)c2Cl)n1.
What is the InChIKey of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is JANOVYVUFZWERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-7(2)11-10(6-19)12(14)18(17-11)13-15-8(3)5-9(4)16-13/h5-7H,1-4H3.
What are the key properties of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde?
5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 278.74 g/mol, XLogP of 2.87, 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-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43328165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).