methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate

C6H6N2O3S — CID 18549791

IUPACmethyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OC=S)n[nH]1
InChIInChI=1S/C6H6N2O3S/c1-10-6(9)4-2-5(8-7-4)11-3-12/h2-3H,1H3,(H,7,8)
InChIKeyHVFRSYZHFUPCHL-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.53
Rot. Bonds3

About methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate

methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate (PubChem CID 18549791) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate
PubChem CID18549791
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Namemethyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OC=S)n[nH]1
InChIInChI=1S/C6H6N2O3S/c1-10-6(9)4-2-5(8-7-4)11-3-12/h2-3H,1H3,(H,7,8)
InChIKeyHVFRSYZHFUPCHL-UHFFFAOYSA-N
XLogP0.53
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-1H-pyrazole-3-carboxylic acid
CID 11321080
5-methoxy-1H-pyrazole-3-carboxylic acid
CID 55282853
3-(Difluoromethoxy)-1H-pyrazole-5-carboxylic acid
CID 97616700
5-(2,2,2-Trifluoro-ethoxy)-1H-pyrazole-3-carboxylic acid
CID 97617998
methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate
CID 118484955
ethyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate
CID 149956646
Ethyl 1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate
CID 155576772
ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate
CID 171813335
ethyl 3-fluorosulfanyloxy-1H-pyrazole-5-carboxylate
CID 172573024
3-(trifluoromethoxy)-1H-pyrazole-5-carboxylic acid
CID 174914326
methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 175073554
ethyl 3-(difluoromethoxy)-1H-pyrazole-5-carboxylate
CID 97616699

Frequently Asked Questions

What is the IUPAC name of methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate (CID 18549791) is methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate is COC(=O)c1cc(OC=S)n[nH]1.
What is the InChIKey of methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate?
The InChIKey is HVFRSYZHFUPCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-10-6(9)4-2-5(8-7-4)11-3-12/h2-3H,1H3,(H,7,8).
What are the key properties of methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate?
methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate has a molecular weight of 186.19 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methanethioyloxy-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 18549791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).