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

C17H25N3S — CID 63806712

IUPACN-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(C)c(Sc2c(CNC(C)C)c(C)nn2C)c1
InChIInChI=1S/C17H25N3S/c1-11(2)18-10-15-14(5)19-20(6)17(15)21-16-9-12(3)7-8-13(16)4/h7-9,11,18H,10H2,1-6H3
InChIKeyNHMTULDQRUNJSA-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.99
Rot. Bonds5

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

N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 63806712) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID63806712
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(C)c(Sc2c(CNC(C)C)c(C)nn2C)c1
InChIInChI=1S/C17H25N3S/c1-11(2)18-10-15-14(5)19-20(6)17(15)21-16-9-12(3)7-8-13(16)4/h7-9,11,18H,10H2,1-6H3
InChIKeyNHMTULDQRUNJSA-UHFFFAOYSA-N
XLogP3.99
TPSA29.85 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 ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine (CID 63806712) is N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine is Cc1ccc(C)c(Sc2c(CNC(C)C)c(C)nn2C)c1.
What is the InChIKey of N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is NHMTULDQRUNJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-11(2)18-10-15-14(5)19-20(6)17(15)21-16-9-12(3)7-8-13(16)4/h7-9,11,18H,10H2,1-6H3.
What are the key properties of N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 303.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,5-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 63806712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).