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

C13H15ClN4O — CID 43328164

IUPAC5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde
SMILESCCCc1nn(-c2nc(C)cc(C)n2)c(Cl)c1C=O
InChIInChI=1S/C13H15ClN4O/c1-4-5-11-10(7-19)12(14)18(17-11)13-15-8(2)6-9(3)16-13/h6-7H,4-5H2,1-3H3
InChIKeyWHMOYIPNKWPMIC-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.70
Rot. Bonds4

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

5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde (PubChem CID 43328164) 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-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde
PubChem CID43328164
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde
SMILESCCCc1nn(-c2nc(C)cc(C)n2)c(Cl)c1C=O
InChIInChI=1S/C13H15ClN4O/c1-4-5-11-10(7-19)12(14)18(17-11)13-15-8(2)6-9(3)16-13/h6-7H,4-5H2,1-3H3
InChIKeyWHMOYIPNKWPMIC-UHFFFAOYSA-N
XLogP2.70
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

CID 55127380
CID 55127380
CID 43328167
CID 43328167
CID 18520605
CID 18520605
CID 43145570
CID 43145570
CID 43145571
CID 43145571
CID 43328165
CID 43328165
CID 43531865
CID 43531865
CID 43531866
CID 43531866
CID 43531867
CID 43531867
CID 43531868
CID 43531868
CID 58314665
CID 58314665
CID 61965704
CID 61965704

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde (CID 43328164) is 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde is CCCc1nn(-c2nc(C)cc(C)n2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde?
The InChIKey is WHMOYIPNKWPMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-4-5-11-10(7-19)12(14)18(17-11)13-15-8(2)6-9(3)16-13/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde?
5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-propylpyrazole-4-carbaldehyde has a molecular weight of 278.74 g/mol, XLogP of 2.70, 4 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-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43328164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).