3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde

C20H18Cl2N8O2 — CID 160885303

IUPAC3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde
SMILESCc1cc(C)n(-c2cnc(C=O)c(Cl)n2)n1.Cc1cc(C)n(-c2nc(Cl)cnc2C=O)n1
InChIInChI=1S/2C10H9ClN4O/c1-6-3-7(2)15(14-6)9-4-12-8(5-16)10(11)13-9;1-6-3-7(2)15(14-6)10-8(5-16)12-4-9(11)13-10/h2*3-5H,1-2H3
InChIKeySNODBBFSKSDJHB-UHFFFAOYSA-N
MW473.32 g/mol
LogP3.49
Rot. Bonds4

About 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde

3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde (PubChem CID 160885303) has the molecular formula C20H18Cl2N8O2 and a molecular weight of 473.32 g/mol. Its IUPAC name is 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde
PubChem CID160885303
Molecular FormulaC20H18Cl2N8O2
Molecular Weight473.32 g/mol
Exact Mass472.09
IUPAC Name3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde
SMILESCc1cc(C)n(-c2cnc(C=O)c(Cl)n2)n1.Cc1cc(C)n(-c2nc(Cl)cnc2C=O)n1
InChIInChI=1S/2C10H9ClN4O/c1-6-3-7(2)15(14-6)9-4-12-8(5-16)10(11)13-9;1-6-3-7(2)15(14-6)10-8(5-16)12-4-9(11)13-10/h2*3-5H,1-2H3
InChIKeySNODBBFSKSDJHB-UHFFFAOYSA-N
XLogP3.49
TPSA121.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-3-(3,5-dimethyl-pyrazol-1-yl)-pyrazine-2-carbaldehyde
CID 59570664
3-Chloro-5-(3,5-dimethyl-pyrazol-1-yl)-pyrazine-2-carbaldehyde
CID 59570678

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde?
The IUPAC name of 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde (CID 160885303) is 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde.
What is the SMILES notation for 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde?
The canonical SMILES for 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde is Cc1cc(C)n(-c2cnc(C=O)c(Cl)n2)n1.Cc1cc(C)n(-c2nc(Cl)cnc2C=O)n1.
What is the InChIKey of 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde?
The InChIKey is SNODBBFSKSDJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9ClN4O/c1-6-3-7(2)15(14-6)9-4-12-8(5-16)10(11)13-9;1-6-3-7(2)15(14-6)10-8(5-16)12-4-9(11)13-10/h2*3-5H,1-2H3.
What are the key properties of 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde?
3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde has a molecular weight of 473.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde;5-chloro-3-(3,5-dimethylpyrazol-1-yl)pyrazine-2-carbaldehyde is sourced from PubChem (CID 160885303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).