[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid

C13H17N3O4S — CID 56619903

IUPAC[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid
SMILESCc1c(N(C)C(c2ccccc2)S(=O)(=O)O)c(=O)[nH]n1C
InChIInChI=1S/C13H17N3O4S/c1-9-11(12(17)14-16(9)3)15(2)13(21(18,19)20)10-7-5-4-6-8-10/h4-8,13H,1-3H3,(H,14,17)(H,18,19,20)
InChIKeyGRULFWAYMWLJGC-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.04
Rot. Bonds4

About [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid

[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid (PubChem CID 56619903) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid.

Molecular Properties

Compound Name[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid
PubChem CID56619903
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid
SMILESCc1c(N(C)C(c2ccccc2)S(=O)(=O)O)c(=O)[nH]n1C
InChIInChI=1S/C13H17N3O4S/c1-9-11(12(17)14-16(9)3)15(2)13(21(18,19)20)10-7-5-4-6-8-10/h4-8,13H,1-3H3,(H,14,17)(H,18,19,20)
InChIKeyGRULFWAYMWLJGC-UHFFFAOYSA-N
XLogP1.04
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid?
The IUPAC name of [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid (CID 56619903) is [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid.
What is the SMILES notation for [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid?
The canonical SMILES for [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid is Cc1c(N(C)C(c2ccccc2)S(=O)(=O)O)c(=O)[nH]n1C.
What is the InChIKey of [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid?
The InChIKey is GRULFWAYMWLJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9-11(12(17)14-16(9)3)15(2)13(21(18,19)20)10-7-5-4-6-8-10/h4-8,13H,1-3H3,(H,14,17)(H,18,19,20).
What are the key properties of [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid?
[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid has a molecular weight of 311.36 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonic acid is sourced from PubChem (CID 56619903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).