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

C14H19N3S — CID 63756678

IUPAC[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCc1ccc(Sc2c(CN)c(C)nn2C)c(C)c1
InChIInChI=1S/C14H19N3S/c1-9-5-6-13(10(2)7-9)18-14-12(8-15)11(3)16-17(14)4/h5-7H,8,15H2,1-4H3
InChIKeyCHCMCKCXSIYZAR-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.96
Rot. Bonds3

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

[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine (PubChem CID 63756678) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is [5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine
PubChem CID63756678
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCc1ccc(Sc2c(CN)c(C)nn2C)c(C)c1
InChIInChI=1S/C14H19N3S/c1-9-5-6-13(10(2)7-9)18-14-12(8-15)11(3)16-17(14)4/h5-7H,8,15H2,1-4H3
InChIKeyCHCMCKCXSIYZAR-UHFFFAOYSA-N
XLogP2.96
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine (CID 63756678) is [5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine is Cc1ccc(Sc2c(CN)c(C)nn2C)c(C)c1.
What is the InChIKey of [5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine?
The InChIKey is CHCMCKCXSIYZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-9-5-6-13(10(2)7-9)18-14-12(8-15)11(3)16-17(14)4/h5-7H,8,15H2,1-4H3.
What are the key properties of [5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine?
[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine has a molecular weight of 261.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 63756678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).