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

C13H16N3NaO4S — CID 88618538

IUPACsodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate
SMILESCc1c(N(C)C(c2ccccc2)S(=O)(=O)[O-])c(=O)[nH]n1C.[Na+]
InChIInChI=1S/C13H17N3O4S.Na/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);/q;+1/p-1
InChIKeyFLNFHNFQCLKVNY-UHFFFAOYSA-M
MW333.35 g/mol
LogP-2.29
Rot. Bonds4

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

sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate (PubChem CID 88618538) has the molecular formula C13H16N3NaO4S and a molecular weight of 333.35 g/mol. Its IUPAC name is sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate.

Molecular Properties

Compound Namesodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate
PubChem CID88618538
Molecular FormulaC13H16N3NaO4S
Molecular Weight333.35 g/mol
Exact Mass333.08
IUPAC Namesodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate
SMILESCc1c(N(C)C(c2ccccc2)S(=O)(=O)[O-])c(=O)[nH]n1C.[Na+]
InChIInChI=1S/C13H17N3O4S.Na/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);/q;+1/p-1
InChIKeyFLNFHNFQCLKVNY-UHFFFAOYSA-M
XLogP-2.29
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate?
The IUPAC name of sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate (CID 88618538) is sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate.
What is the SMILES notation for sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate?
The canonical SMILES for sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate is Cc1c(N(C)C(c2ccccc2)S(=O)(=O)[O-])c(=O)[nH]n1C.[Na+].
What is the InChIKey of sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate?
The InChIKey is FLNFHNFQCLKVNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N3O4S.Na/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);/q;+1/p-1.
What are the key properties of sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate?
sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate has a molecular weight of 333.35 g/mol, XLogP of -2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)-methylamino]-phenylmethanesulfonate is sourced from PubChem (CID 88618538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).