1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine

C17H25N3S — CID 63817911

IUPAC1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C)c1Sc1ccc(C)cc1C
InChIInChI=1S/C17H25N3S/c1-6-14(18)10-15-13(4)19-20(5)17(15)21-16-8-7-11(2)9-12(16)3/h7-9,14H,6,10,18H2,1-5H3
InChIKeyWCYWJURBZRVKNO-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.78
Rot. Bonds5

About 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine

1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine (PubChem CID 63817911) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine
PubChem CID63817911
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C)c1Sc1ccc(C)cc1C
InChIInChI=1S/C17H25N3S/c1-6-14(18)10-15-13(4)19-20(5)17(15)21-16-8-7-11(2)9-12(16)3/h7-9,14H,6,10,18H2,1-5H3
InChIKeyWCYWJURBZRVKNO-UHFFFAOYSA-N
XLogP3.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine 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 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine (CID 63817911) is 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(C)c1Sc1ccc(C)cc1C.
What is the InChIKey of 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The InChIKey is WCYWJURBZRVKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-6-14(18)10-15-13(4)19-20(5)17(15)21-16-8-7-11(2)9-12(16)3/h7-9,14H,6,10,18H2,1-5H3.
What are the key properties of 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine?
1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine has a molecular weight of 303.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 63817911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).