N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide

C13H21N5O2S — CID 104620796

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C13H21N5O2S/c1-8-12(9(2)18(6)16-8)21(19,20)17-11-7-10(14-15-11)13(3,4)5/h7H,1-6H3,(H2,14,15,17)
InChIKeyXAOHTHPFPQUKQG-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.86
Rot. Bonds3

About N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 104620796) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID104620796
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C13H21N5O2S/c1-8-12(9(2)18(6)16-8)21(19,20)17-11-7-10(14-15-11)13(3,4)5/h7H,1-6H3,(H2,14,15,17)
InChIKeyXAOHTHPFPQUKQG-UHFFFAOYSA-N
XLogP1.86
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 104620796) is N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is XAOHTHPFPQUKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-8-12(9(2)18(6)16-8)21(19,20)17-11-7-10(14-15-11)13(3,4)5/h7H,1-6H3,(H2,14,15,17).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 311.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 104620796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).