N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide

C13H13N3O3S — CID 176998596

IUPACN-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide
SMILESCn1nc(-c2cccc(NS(C)=O)c2C=O)cc1C=O
InChIInChI=1S/C13H13N3O3S/c1-16-9(7-17)6-13(14-16)10-4-3-5-12(11(10)8-18)15-20(2)19/h3-8,15H,1-2H3
InChIKeyKOAXQWFVYQNRPG-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.42
Rot. Bonds5

About N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide

N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide (PubChem CID 176998596) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide
PubChem CID176998596
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide
SMILESCn1nc(-c2cccc(NS(C)=O)c2C=O)cc1C=O
InChIInChI=1S/C13H13N3O3S/c1-16-9(7-17)6-13(14-16)10-4-3-5-12(11(10)8-18)15-20(2)19/h3-8,15H,1-2H3
InChIKeyKOAXQWFVYQNRPG-UHFFFAOYSA-N
XLogP1.42
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
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 N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide?
The IUPAC name of N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide (CID 176998596) is N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide.
What is the SMILES notation for N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide?
The canonical SMILES for N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide is Cn1nc(-c2cccc(NS(C)=O)c2C=O)cc1C=O.
What is the InChIKey of N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide?
The InChIKey is KOAXQWFVYQNRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-16-9(7-17)6-13(14-16)10-4-3-5-12(11(10)8-18)15-20(2)19/h3-8,15H,1-2H3.
What are the key properties of N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide?
N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide has a molecular weight of 291.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-formyl-3-(5-formyl-1-methylpyrazol-3-yl)phenyl]methanesulfinamide is sourced from PubChem (CID 176998596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).