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

C12H14N3NaO4S — CID 23667646

IUPACsodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate
SMILESCc1c(NCS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
InChIInChI=1S/C12H15N3O4S.Na/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10;/h3-7,13H,8H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyZFDPAZDODACYOG-UHFFFAOYSA-M
MW319.32 g/mol
LogP-2.60
Rot. Bonds4

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

sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate (PubChem CID 23667646) has the molecular formula C12H14N3NaO4S and a molecular weight of 319.32 g/mol. Its IUPAC name is sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate.

Molecular Properties

Compound Namesodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate
PubChem CID23667646
Molecular FormulaC12H14N3NaO4S
Molecular Weight319.32 g/mol
Exact Mass319.06
IUPAC Namesodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate
SMILESCc1c(NCS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
InChIInChI=1S/C12H15N3O4S.Na/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10;/h3-7,13H,8H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyZFDPAZDODACYOG-UHFFFAOYSA-M
XLogP-2.60
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Metamizole Sodium
CID 522325
Methylaminoantipyrine
CID 10618
4-Aminoantipyrine
CID 2151
Ramifenazone
CID 5037
Metamizole
CID 3111
Sulpyrine
CID 23674183
4-Acetylaminoantipyrine
CID 65743
4-(Formylamino)antipyrine
CID 72666
Magnesium [(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulphonate
CID 10326858
Ramifenazone hydrochloride
CID 83592
4-Aminoantipyrine hydrochloride
CID 72639
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
CID 545012

Frequently Asked Questions

What is the IUPAC name of sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate?
The IUPAC name of sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate (CID 23667646) is sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate.
What is the SMILES notation for sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate?
The canonical SMILES for sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate is Cc1c(NCS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+].
What is the InChIKey of sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate?
The InChIKey is ZFDPAZDODACYOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N3O4S.Na/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10;/h3-7,13H,8H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate?
sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate has a molecular weight of 319.32 g/mol, XLogP of -2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonate is sourced from PubChem (CID 23667646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).