1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide

C13H23N3O2S — CID 75454846

IUPAC1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)CS(C)=O)nn1C(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-9(8-19(6)18)14-12(17)11-7-10(2)16(15-11)13(3,4)5/h7,9H,8H2,1-6H3,(H,14,17)
InChIKeyXAETUBXNYAHXPI-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.44
Rot. Bonds4

About 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide

1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide (PubChem CID 75454846) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide
PubChem CID75454846
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)CS(C)=O)nn1C(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-9(8-19(6)18)14-12(17)11-7-10(2)16(15-11)13(3,4)5/h7,9H,8H2,1-6H3,(H,14,17)
InChIKeyXAETUBXNYAHXPI-UHFFFAOYSA-N
XLogP1.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide (CID 75454846) is 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide is Cc1cc(C(=O)NC(C)CS(C)=O)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide?
The InChIKey is XAETUBXNYAHXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(8-19(6)18)14-12(17)11-7-10(2)16(15-11)13(3,4)5/h7,9H,8H2,1-6H3,(H,14,17).
What are the key properties of 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide?
1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 75454846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).