[3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate

C14H15ClN3O4S- — CID 175250577

IUPAC[3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate
SMILESCN(C)c1c(CS(=O)[O-])ccc(C(=O)c2c[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C14H16ClN3O4S/c1-17(2)12-8(7-23(21)22)4-5-9(11(12)15)13(19)10-6-16-18(3)14(10)20/h4-6,16H,7H2,1-3H3,(H,21,22)/p-1
InChIKeyVZLLYFFYXUSHIM-UHFFFAOYSA-M
MW356.81 g/mol
LogP1.04
Rot. Bonds5

About [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate

[3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate (PubChem CID 175250577) has the molecular formula C14H15ClN3O4S- and a molecular weight of 356.81 g/mol. Its IUPAC name is [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate
PubChem CID175250577
Molecular FormulaC14H15ClN3O4S-
Molecular Weight356.81 g/mol
Exact Mass356.05
IUPAC Name[3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate
SMILESCN(C)c1c(CS(=O)[O-])ccc(C(=O)c2c[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C14H16ClN3O4S/c1-17(2)12-8(7-23(21)22)4-5-9(11(12)15)13(19)10-6-16-18(3)14(10)20/h4-6,16H,7H2,1-3H3,(H,21,22)/p-1
InChIKeyVZLLYFFYXUSHIM-UHFFFAOYSA-M
XLogP1.04
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate?
The IUPAC name of [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate (CID 175250577) is [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate.
What is the SMILES notation for [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate?
The canonical SMILES for [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate is CN(C)c1c(CS(=O)[O-])ccc(C(=O)c2c[nH]n(C)c2=O)c1Cl.
What is the InChIKey of [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate?
The InChIKey is VZLLYFFYXUSHIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16ClN3O4S/c1-17(2)12-8(7-23(21)22)4-5-9(11(12)15)13(19)10-6-16-18(3)14(10)20/h4-6,16H,7H2,1-3H3,(H,21,22)/p-1.
What are the key properties of [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate?
[3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate has a molecular weight of 356.81 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(dimethylamino)-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methanesulfinate is sourced from PubChem (CID 175250577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).