ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate

C14H16N4O3S — CID 4217179

IUPACethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(N)=O)c1N
InChIInChI=1S/C14H16N4O3S/c1-2-21-13(19)10-11(15)18(14(16)20)17-12(10)22-8-9-6-4-3-5-7-9/h3-7H,2,8,15H2,1H3,(H2,16,20)
InChIKeyOIJIXPLHEOQEDQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.86
Rot. Bonds5

About ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate

ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate (PubChem CID 4217179) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate
PubChem CID4217179
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Nameethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(N)=O)c1N
InChIInChI=1S/C14H16N4O3S/c1-2-21-13(19)10-11(15)18(14(16)20)17-12(10)22-8-9-6-4-3-5-7-9/h3-7H,2,8,15H2,1H3,(H2,16,20)
InChIKeyOIJIXPLHEOQEDQ-UHFFFAOYSA-N
XLogP1.86
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate (CID 4217179) is ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate is CCOC(=O)c1c(SCc2ccccc2)nn(C(N)=O)c1N.
What is the InChIKey of ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate?
The InChIKey is OIJIXPLHEOQEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-2-21-13(19)10-11(15)18(14(16)20)17-12(10)22-8-9-6-4-3-5-7-9/h3-7H,2,8,15H2,1H3,(H2,16,20).
What are the key properties of ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate?
ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate is sourced from PubChem (CID 4217179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).