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

C13H14N4O3S — CID 4599029

IUPACmethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2)nn(C(N)=O)c1N
InChIInChI=1S/C13H14N4O3S/c1-20-12(18)9-10(14)17(13(15)19)16-11(9)21-7-8-5-3-2-4-6-8/h2-6H,7,14H2,1H3,(H2,15,19)
InChIKeyKBJFBFIIQVBSMW-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.47
Rot. Bonds4

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

methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate (PubChem CID 4599029) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate
PubChem CID4599029
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Namemethyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2)nn(C(N)=O)c1N
InChIInChI=1S/C13H14N4O3S/c1-20-12(18)9-10(14)17(13(15)19)16-11(9)21-7-8-5-3-2-4-6-8/h2-6H,7,14H2,1H3,(H2,15,19)
InChIKeyKBJFBFIIQVBSMW-UHFFFAOYSA-N
XLogP1.47
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate (CID 4599029) is methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate is COC(=O)c1c(SCc2ccccc2)nn(C(N)=O)c1N.
What is the InChIKey of methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate?
The InChIKey is KBJFBFIIQVBSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-20-12(18)9-10(14)17(13(15)19)16-11(9)21-7-8-5-3-2-4-6-8/h2-6H,7,14H2,1H3,(H2,15,19).
What are the key properties of methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate?
methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate has a molecular weight of 306.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-benzylsulfanyl-1-carbamoylpyrazole-4-carboxylate is sourced from PubChem (CID 4599029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).