3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole

C13H15N3O3S — CID 123924694

IUPAC3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole
SMILESCc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1N=O
InChIInChI=1S/C13H15N3O3S/c1-9-13(15-17)10(2)16(14-9)8-11-4-6-12(7-5-11)20(3,18)19/h4-7H,8H2,1-3H3
InChIKeyVYGWZCQGBDRQNM-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.35
Rot. Bonds4

About 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole

3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole (PubChem CID 123924694) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole
PubChem CID123924694
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole
SMILESCc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1N=O
InChIInChI=1S/C13H15N3O3S/c1-9-13(15-17)10(2)16(14-9)8-11-4-6-12(7-5-11)20(3,18)19/h4-7H,8H2,1-3H3
InChIKeyVYGWZCQGBDRQNM-UHFFFAOYSA-N
XLogP2.35
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole 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 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole?
The IUPAC name of 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole (CID 123924694) is 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole?
The canonical SMILES for 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole is Cc1nn(Cc2ccc(S(C)(=O)=O)cc2)c(C)c1N=O.
What is the InChIKey of 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole?
The InChIKey is VYGWZCQGBDRQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-13(15-17)10(2)16(14-9)8-11-4-6-12(7-5-11)20(3,18)19/h4-7H,8H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole?
3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole has a molecular weight of 293.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole is sourced from PubChem (CID 123924694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).