1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate

C12H13N3O3S — CID 146639229

IUPAC1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate
SMILESCC(OS(C)=O)c1nc(C=O)ccc1-n1cccn1
InChIInChI=1S/C12H13N3O3S/c1-9(18-19(2)17)12-11(15-7-3-6-13-15)5-4-10(8-16)14-12/h3-9H,1-2H3
InChIKeyMFIBBYRPDTVQKW-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.45
Rot. Bonds5

About 1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate

1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate (PubChem CID 146639229) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate.

Molecular Properties

Compound Name1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate
PubChem CID146639229
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate
SMILESCC(OS(C)=O)c1nc(C=O)ccc1-n1cccn1
InChIInChI=1S/C12H13N3O3S/c1-9(18-19(2)17)12-11(15-7-3-6-13-15)5-4-10(8-16)14-12/h3-9H,1-2H3
InChIKeyMFIBBYRPDTVQKW-UHFFFAOYSA-N
XLogP1.45
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate?
The IUPAC name of 1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate (CID 146639229) is 1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate.
What is the SMILES notation for 1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate?
The canonical SMILES for 1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate is CC(OS(C)=O)c1nc(C=O)ccc1-n1cccn1.
What is the InChIKey of 1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate?
The InChIKey is MFIBBYRPDTVQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-9(18-19(2)17)12-11(15-7-3-6-13-15)5-4-10(8-16)14-12/h3-9H,1-2H3.
What are the key properties of 1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate?
1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate has a molecular weight of 279.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-formyl-3-pyrazol-1-yl-2-pyridinyl)ethyl methanesulfinate is sourced from PubChem (CID 146639229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).