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

C16H22N3NaO4S — CID 23663456

IUPACsodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate
SMILESCc1c(N(CC(C)C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
InChIInChI=1S/C16H23N3O4S.Na/c1-12(2)10-18(11-24(21,22)23)15-13(3)17(4)19(16(15)20)14-8-6-5-7-9-14;/h5-9,12H,10-11H2,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyCGTMEHPODKVIII-UHFFFAOYSA-M
MW375.43 g/mol
LogP-1.55
Rot. Bonds6

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

sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate (PubChem CID 23663456) has the molecular formula C16H22N3NaO4S and a molecular weight of 375.43 g/mol. Its IUPAC name is sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate.

Molecular Properties

Compound Namesodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate
PubChem CID23663456
Molecular FormulaC16H22N3NaO4S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC Namesodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate
SMILESCc1c(N(CC(C)C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
InChIInChI=1S/C16H23N3O4S.Na/c1-12(2)10-18(11-24(21,22)23)15-13(3)17(4)19(16(15)20)14-8-6-5-7-9-14;/h5-9,12H,10-11H2,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyCGTMEHPODKVIII-UHFFFAOYSA-M
XLogP-1.55
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 5-1.55
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 sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate?
The IUPAC name of sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate (CID 23663456) is sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate.
What is the SMILES notation for sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate?
The canonical SMILES for sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate is Cc1c(N(CC(C)C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+].
What is the InChIKey of sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate?
The InChIKey is CGTMEHPODKVIII-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23N3O4S.Na/c1-12(2)10-18(11-24(21,22)23)15-13(3)17(4)19(16(15)20)14-8-6-5-7-9-14;/h5-9,12H,10-11H2,1-4H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate?
sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2-methylpropyl)amino]methanesulfonate has a molecular weight of 375.43 g/mol, XLogP of -1.55, 6 rotatable bonds, 0 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)-(2-methylpropyl)amino]methanesulfonate is sourced from PubChem (CID 23663456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).