3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one

C10H11N3O3S — CID 11834379

IUPAC3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one
SMILESCc1ccc(S(=O)(=O)n2[nH]c(=O)cc2N)cc1
InChIInChI=1S/C10H11N3O3S/c1-7-2-4-8(5-3-7)17(15,16)13-9(11)6-10(14)12-13/h2-6H,11H2,1H3,(H,12,14)
InChIKeyMFQYZJGZHOOVEJ-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.30
Rot. Bonds2

About 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one

3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one (PubChem CID 11834379) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one
PubChem CID11834379
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one
SMILESCc1ccc(S(=O)(=O)n2[nH]c(=O)cc2N)cc1
InChIInChI=1S/C10H11N3O3S/c1-7-2-4-8(5-3-7)17(15,16)13-9(11)6-10(14)12-13/h2-6H,11H2,1H3,(H,12,14)
InChIKeyMFQYZJGZHOOVEJ-UHFFFAOYSA-N
XLogP0.30
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one?
The IUPAC name of 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one (CID 11834379) is 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one.
What is the SMILES notation for 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one?
The canonical SMILES for 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one is Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2N)cc1.
What is the InChIKey of 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one?
The InChIKey is MFQYZJGZHOOVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-7-2-4-8(5-3-7)17(15,16)13-9(11)6-10(14)12-13/h2-6H,11H2,1H3,(H,12,14).
What are the key properties of 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one?
3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one has a molecular weight of 253.28 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylphenyl)sulfonyl-1H-pyrazol-5-one is sourced from PubChem (CID 11834379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).