ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate

C7H9N3O3S — CID 135528316

IUPACethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C(=S)NO
InChIInChI=1S/C7H9N3O3S/c1-2-13-7(11)4-3-8-9-5(4)6(14)10-12/h3,12H,2H2,1H3,(H,8,9)(H,10,14)
InChIKeyZPSUMNCAPVGPCF-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.24
Rot. Bonds3

About ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate

ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate (PubChem CID 135528316) has the molecular formula C7H9N3O3S and a molecular weight of 215.23 g/mol. Its IUPAC name is ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate
PubChem CID135528316
Molecular FormulaC7H9N3O3S
Molecular Weight215.23 g/mol
Exact Mass215.04
IUPAC Nameethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1C(=S)NO
InChIInChI=1S/C7H9N3O3S/c1-2-13-7(11)4-3-8-9-5(4)6(14)10-12/h3,12H,2H2,1H3,(H,8,9)(H,10,14)
InChIKeyZPSUMNCAPVGPCF-UHFFFAOYSA-N
XLogP0.24
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate
CID 18355211
ethane;ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 144671830
ethyl 5-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxylate
CID 175411581
3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid
CID 110480106
ethyl 5-(2-amino-2-ethoxyethenyl)-1H-pyrazole-4-carboxylate
CID 70087855
ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate
CID 123571430
ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
CID 145046879
ethyl 5-[(2-amino-2-methylpropanoyl)amino]-1H-pyrazole-4-carboxylate
CID 110479995
ethyl 5-[(2-amino-2-oxoethoxy)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 112672393
4-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-4-oxobutanoic acid
CID 15703585
ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
CID 110470734

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate (CID 135528316) is ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1C(=S)NO.
What is the InChIKey of ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate?
The InChIKey is ZPSUMNCAPVGPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3S/c1-2-13-7(11)4-3-8-9-5(4)6(14)10-12/h3,12H,2H2,1H3,(H,8,9)(H,10,14).
What are the key properties of ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate has a molecular weight of 215.23 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 135528316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).