5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one

C10H10F2N4O3S — CID 4208209

IUPAC5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one
SMILESNC1=NN(c2ccc(S(=O)(=O)C(F)F)cc2N)C(=O)C1
InChIInChI=1S/C10H10F2N4O3S/c11-10(12)20(18,19)5-1-2-7(6(13)3-5)16-9(17)4-8(14)15-16/h1-3,10H,4,13H2,(H2,14,15)
InChIKeyOUJSFYQSAYIGOQ-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.27
Rot. Bonds3

About 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one

5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one (PubChem CID 4208209) has the molecular formula C10H10F2N4O3S and a molecular weight of 304.28 g/mol. Its IUPAC name is 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one
PubChem CID4208209
Molecular FormulaC10H10F2N4O3S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one
SMILESNC1=NN(c2ccc(S(=O)(=O)C(F)F)cc2N)C(=O)C1
InChIInChI=1S/C10H10F2N4O3S/c11-10(12)20(18,19)5-1-2-7(6(13)3-5)16-9(17)4-8(14)15-16/h1-3,10H,4,13H2,(H2,14,15)
InChIKeyOUJSFYQSAYIGOQ-UHFFFAOYSA-N
XLogP0.27
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one (CID 4208209) is 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one is NC1=NN(c2ccc(S(=O)(=O)C(F)F)cc2N)C(=O)C1.
What is the InChIKey of 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is OUJSFYQSAYIGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4O3S/c11-10(12)20(18,19)5-1-2-7(6(13)3-5)16-9(17)4-8(14)15-16/h1-3,10H,4,13H2,(H2,14,15).
What are the key properties of 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one?
5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 304.28 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-amino-4-(difluoromethylsulfonyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 4208209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).