methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate

C9H14N4O3S — CID 90821813

IUPACmethyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate
SMILESCCOCNC(=S)Nc1cc(C(=O)OC)[nH]n1
InChIInChI=1S/C9H14N4O3S/c1-3-16-5-10-9(17)11-7-4-6(12-13-7)8(14)15-2/h4H,3,5H2,1-2H3,(H3,10,11,12,13,17)
InChIKeyIJXCTBFVQYOHCV-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.48
Rot. Bonds5

About methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate

methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate (PubChem CID 90821813) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate
PubChem CID90821813
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Namemethyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate
SMILESCCOCNC(=S)Nc1cc(C(=O)OC)[nH]n1
InChIInChI=1S/C9H14N4O3S/c1-3-16-5-10-9(17)11-7-4-6(12-13-7)8(14)15-2/h4H,3,5H2,1-2H3,(H3,10,11,12,13,17)
InChIKeyIJXCTBFVQYOHCV-UHFFFAOYSA-N
XLogP0.48
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate (CID 90821813) is methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate is CCOCNC(=S)Nc1cc(C(=O)OC)[nH]n1.
What is the InChIKey of methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate?
The InChIKey is IJXCTBFVQYOHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-3-16-5-10-9(17)11-7-4-6(12-13-7)8(14)15-2/h4H,3,5H2,1-2H3,(H3,10,11,12,13,17).
What are the key properties of methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate?
methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxymethylcarbamothioylamino)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 90821813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).