4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine

C17H19N3O3S — CID 24844194

IUPAC4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1-c1[nH]ncc1N
InChIInChI=1S/C10H11N3.C7H8O3S/c1-7-4-2-3-5-8(7)10-9(11)6-12-13-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,11H2,1H3,(H,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyAOSHDQRAXUDBFH-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.21
Rot. Bonds2

About 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine

4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine (PubChem CID 24844194) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine
PubChem CID24844194
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1-c1[nH]ncc1N
InChIInChI=1S/C10H11N3.C7H8O3S/c1-7-4-2-3-5-8(7)10-9(11)6-12-13-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,11H2,1H3,(H,12,13);2-5H,1H3,(H,8,9,10)
InChIKeyAOSHDQRAXUDBFH-UHFFFAOYSA-N
XLogP3.21
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine?
The IUPAC name of 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine (CID 24844194) is 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine?
The canonical SMILES for 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1-c1[nH]ncc1N.
What is the InChIKey of 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine?
The InChIKey is AOSHDQRAXUDBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.C7H8O3S/c1-7-4-2-3-5-8(7)10-9(11)6-12-13-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-6H,11H2,1H3,(H,12,13);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine?
4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine has a molecular weight of 345.42 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;5-(2-methylphenyl)-1H-pyrazol-4-amine is sourced from PubChem (CID 24844194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).