[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate

C13H16N3O4S- — CID 3110

IUPAC[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate
SMILESCc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1
InChIKeyLVWZTYCIRDMTEY-UHFFFAOYSA-M
MW310.35 g/mol
LogP0.42
Rot. Bonds4

About [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate

[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate (PubChem CID 3110) has the molecular formula C13H16N3O4S- and a molecular weight of 310.35 g/mol. Its IUPAC name is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate.

Molecular Properties

Compound Name[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate
PubChem CID3110
Molecular FormulaC13H16N3O4S-
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate
SMILESCc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1
InChIKeyLVWZTYCIRDMTEY-UHFFFAOYSA-M
XLogP0.42
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate?
The IUPAC name of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate (CID 3110) is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate.
What is the SMILES notation for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate?
The canonical SMILES for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate is Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate?
The InChIKey is LVWZTYCIRDMTEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1.
What are the key properties of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate?
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate has a molecular weight of 310.35 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate is sourced from PubChem (CID 3110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).