4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid

C7H10N2O4S — CID 165455578

IUPAC4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid
SMILESCCOC(=O)c1c(S(=O)O)n[nH]c1C
InChIInChI=1S/C7H10N2O4S/c1-3-13-7(10)5-4(2)8-9-6(5)14(11)12/h3H2,1-2H3,(H,8,9)(H,11,12)
InChIKeyLCOTXQCIPUVQPQ-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.48
Rot. Bonds3

About 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid

4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid (PubChem CID 165455578) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid
PubChem CID165455578
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid
SMILESCCOC(=O)c1c(S(=O)O)n[nH]c1C
InChIInChI=1S/C7H10N2O4S/c1-3-13-7(10)5-4(2)8-9-6(5)14(11)12/h3H2,1-2H3,(H,8,9)(H,11,12)
InChIKeyLCOTXQCIPUVQPQ-UHFFFAOYSA-N
XLogP0.48
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-3-(2-sulfamoylpropan-2-yl)-1H-pyrazole-4-carboxylate
CID 70426989
ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 110461283
ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
ethyl 3,5-diamino-1H-pyrazole-4-carboxylate
CID 4126248
ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
CID 110460684
ethyl 3-[[2-(dimethylamino)acetyl]amino]-5-methyl-1H-pyrazole-4-carboxylate
CID 110479738
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 3-amino-5-ethyl-1H-pyrazole-4-carboxylate
CID 15186424
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
4-O-ethyl 5-O-methyl 3-methyl-6-oxo-1H-pyridazine-4,5-dicarboxylate
CID 10657654
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid?
The IUPAC name of 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid (CID 165455578) is 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid.
What is the SMILES notation for 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid?
The canonical SMILES for 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid is CCOC(=O)c1c(S(=O)O)n[nH]c1C.
What is the InChIKey of 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid?
The InChIKey is LCOTXQCIPUVQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c1-3-13-7(10)5-4(2)8-9-6(5)14(11)12/h3H2,1-2H3,(H,8,9)(H,11,12).
What are the key properties of 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid?
4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid has a molecular weight of 218.23 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid is sourced from PubChem (CID 165455578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).