tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate

C13H23N3O4S — CID 131734075

IUPACtert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(C(C)(C)CS(C)(=O)=O)c1
InChIInChI=1S/C13H23N3O4S/c1-12(2,3)20-11(17)15-10-7-14-16(8-10)13(4,5)9-21(6,18)19/h7-8H,9H2,1-6H3,(H,15,17)
InChIKeyIMALRAGXAZOIHN-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.01
Rot. Bonds4

About tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate

tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate (PubChem CID 131734075) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate
PubChem CID131734075
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Nametert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(C(C)(C)CS(C)(=O)=O)c1
InChIInChI=1S/C13H23N3O4S/c1-12(2,3)20-11(17)15-10-7-14-16(8-10)13(4,5)9-21(6,18)19/h7-8H,9H2,1-6H3,(H,15,17)
InChIKeyIMALRAGXAZOIHN-UHFFFAOYSA-N
XLogP2.01
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-(7-chloropyrrolo[1,2-b]pyridazin-3-yl)carbamate
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tert-butyl N-[5-(1-methylsulfonylpropan-2-ylamino)-2-pyridinyl]carbamate
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2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate (CID 131734075) is tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(C(C)(C)CS(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate?
The InChIKey is IMALRAGXAZOIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-12(2,3)20-11(17)15-10-7-14-16(8-10)13(4,5)9-21(6,18)19/h7-8H,9H2,1-6H3,(H,15,17).
What are the key properties of tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate has a molecular weight of 317.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-methyl-1-methylsulfonylpropan-2-yl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 131734075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).