5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

C10H9ClN4O — CID 43531867

IUPAC5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESCCc1nn(-c2ncccn2)c(Cl)c1C=O
InChIInChI=1S/C10H9ClN4O/c1-2-8-7(6-16)9(11)15(14-8)10-12-4-3-5-13-10/h3-6H,2H2,1H3
InChIKeyYIWNYSXCDLFJMO-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.69
Rot. Bonds3

About 5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (PubChem CID 43531867) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
PubChem CID43531867
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESCCc1nn(-c2ncccn2)c(Cl)c1C=O
InChIInChI=1S/C10H9ClN4O/c1-2-8-7(6-16)9(11)15(14-8)10-12-4-3-5-13-10/h3-6H,2H2,1H3
InChIKeyYIWNYSXCDLFJMO-UHFFFAOYSA-N
XLogP1.69
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.69
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-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (CID 43531867) is 5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is CCc1nn(-c2ncccn2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The InChIKey is YIWNYSXCDLFJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c1-2-8-7(6-16)9(11)15(14-8)10-12-4-3-5-13-10/h3-6H,2H2,1H3.
What are the key properties of 5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde has a molecular weight of 236.66 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43531867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).