[3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate

C11H19N3O4S — CID 23350056

IUPAC[3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate
SMILESCC(C)n1nc(CS(C)(=O)=O)cc1OC(=O)N(C)C
InChIInChI=1S/C11H19N3O4S/c1-8(2)14-10(18-11(15)13(3)4)6-9(12-14)7-19(5,16)17/h6,8H,7H2,1-5H3
InChIKeyPYKDAPDPRYJHHS-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.07
Rot. Bonds4

About [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate

[3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate (PubChem CID 23350056) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate
PubChem CID23350056
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name[3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate
SMILESCC(C)n1nc(CS(C)(=O)=O)cc1OC(=O)N(C)C
InChIInChI=1S/C11H19N3O4S/c1-8(2)14-10(18-11(15)13(3)4)6-9(12-14)7-19(5,16)17/h6,8H,7H2,1-5H3
InChIKeyPYKDAPDPRYJHHS-UHFFFAOYSA-N
XLogP1.07
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate (CID 23350056) is [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate is CC(C)n1nc(CS(C)(=O)=O)cc1OC(=O)N(C)C.
What is the InChIKey of [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate?
The InChIKey is PYKDAPDPRYJHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-8(2)14-10(18-11(15)13(3)4)6-9(12-14)7-19(5,16)17/h6,8H,7H2,1-5H3.
What are the key properties of [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate?
[3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate has a molecular weight of 289.36 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylsulfonylmethyl)-1-propan-2-ylpyrazol-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 23350056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).