[1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate

C9H14N4O3S — CID 13241349

IUPAC[1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate
SMILESCSCc1cc(OC(=O)N(C)C)n(C(N)=O)n1
InChIInChI=1S/C9H14N4O3S/c1-12(2)9(15)16-7-4-6(5-17-3)11-13(7)8(10)14/h4H,5H2,1-3H3,(H2,10,14)
InChIKeyAOCNDABETFQSPU-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.73
Rot. Bonds3

About [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate

[1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate (PubChem CID 13241349) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate
PubChem CID13241349
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name[1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate
SMILESCSCc1cc(OC(=O)N(C)C)n(C(N)=O)n1
InChIInChI=1S/C9H14N4O3S/c1-12(2)9(15)16-7-4-6(5-17-3)11-13(7)8(10)14/h4H,5H2,1-3H3,(H2,10,14)
InChIKeyAOCNDABETFQSPU-UHFFFAOYSA-N
XLogP0.73
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate (CID 13241349) is [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate is CSCc1cc(OC(=O)N(C)C)n(C(N)=O)n1.
What is the InChIKey of [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate?
The InChIKey is AOCNDABETFQSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-12(2)9(15)16-7-4-6(5-17-3)11-13(7)8(10)14/h4H,5H2,1-3H3,(H2,10,14).
What are the key properties of [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate?
[1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate has a molecular weight of 258.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-3-(methylsulfanylmethyl)pyrazol-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 13241349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).