2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide

C20H21N3OS — CID 9038978

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C20H21N3OS/c1-14-8-7-9-17(12-14)21-19(24)13-25-20-15(2)22-23(16(20)3)18-10-5-4-6-11-18/h4-12H,13H2,1-3H3,(H,21,24)
InChIKeyVEVVSXFNCIOXAZ-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.53
Rot. Bonds5

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 9038978) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID9038978
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C20H21N3OS/c1-14-8-7-9-17(12-14)21-19(24)13-25-20-15(2)22-23(16(20)3)18-10-5-4-6-11-18/h4-12H,13H2,1-3H3,(H,21,24)
InChIKeyVEVVSXFNCIOXAZ-UHFFFAOYSA-N
XLogP4.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide (CID 9038978) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is VEVVSXFNCIOXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14-8-7-9-17(12-14)21-19(24)13-25-20-15(2)22-23(16(20)3)18-10-5-4-6-11-18/h4-12H,13H2,1-3H3,(H,21,24).
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 351.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 9038978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).