1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde

C10H9ClN4O — CID 134439833

IUPAC1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2cc(Cl)ncn2)c(C)c1C=O
InChIInChI=1S/C10H9ClN4O/c1-6-8(4-16)7(2)15(14-6)10-3-9(11)12-5-13-10/h3-5H,1-2H3
InChIKeyXAWXHQJLLTTZSB-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.75
Rot. Bonds2

About 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde

1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 134439833) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID134439833
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2cc(Cl)ncn2)c(C)c1C=O
InChIInChI=1S/C10H9ClN4O/c1-6-8(4-16)7(2)15(14-6)10-3-9(11)12-5-13-10/h3-5H,1-2H3
InChIKeyXAWXHQJLLTTZSB-UHFFFAOYSA-N
XLogP1.75
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.75
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 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde (CID 134439833) is 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(-c2cc(Cl)ncn2)c(C)c1C=O.
What is the InChIKey of 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is XAWXHQJLLTTZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c1-6-8(4-16)7(2)15(14-6)10-3-9(11)12-5-13-10/h3-5H,1-2H3.
What are the key properties of 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 236.66 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyrimidin-4-yl)-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 134439833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).