3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile

C15H17N3O2S — CID 2819113

IUPAC3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)cc1
InChIInChI=1S/C15H17N3O2S/c1-15(2,3)11-7-5-10(6-8-11)13-12(9-16)14(18-17-13)21(4,19)20/h5-8H,1-4H3,(H,17,18)
InChIKeyCNBWSRLHVYFLTR-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.65
Rot. Bonds2

About 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile

3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile (PubChem CID 2819113) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile
PubChem CID2819113
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile
SMILESCC(C)(C)c1ccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)cc1
InChIInChI=1S/C15H17N3O2S/c1-15(2,3)11-7-5-10(6-8-11)13-12(9-16)14(18-17-13)21(4,19)20/h5-8H,1-4H3,(H,17,18)
InChIKeyCNBWSRLHVYFLTR-UHFFFAOYSA-N
XLogP2.65
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile (CID 2819113) is 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile is CC(C)(C)c1ccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
The InChIKey is CNBWSRLHVYFLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-15(2,3)11-7-5-10(6-8-11)13-12(9-16)14(18-17-13)21(4,19)20/h5-8H,1-4H3,(H,17,18).
What are the key properties of 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile has a molecular weight of 303.39 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 2819113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).