N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine

C16H23N3S — CID 63808313

IUPACN-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Sc2ccc(CNC(C)(C)C)cc2)n(C)n1
InChIInChI=1S/C16H23N3S/c1-12-10-15(19(5)18-12)20-14-8-6-13(7-9-14)11-17-16(2,3)4/h6-10,17H,11H2,1-5H3
InChIKeyHMZVICDYPLWWQG-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.77
Rot. Bonds4

About N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine

N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63808313) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
PubChem CID63808313
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Sc2ccc(CNC(C)(C)C)cc2)n(C)n1
InChIInChI=1S/C16H23N3S/c1-12-10-15(19(5)18-12)20-14-8-6-13(7-9-14)11-17-16(2,3)4/h6-10,17H,11H2,1-5H3
InChIKeyHMZVICDYPLWWQG-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine (CID 63808313) is N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine is Cc1cc(Sc2ccc(CNC(C)(C)C)cc2)n(C)n1.
What is the InChIKey of N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is HMZVICDYPLWWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-12-10-15(19(5)18-12)20-14-8-6-13(7-9-14)11-17-16(2,3)4/h6-10,17H,11H2,1-5H3.
What are the key properties of N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine?
N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 289.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63808313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).