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

C16H23N3S — CID 63804706

IUPACN-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1SCc1ccccc1
InChIInChI=1S/C16H23N3S/c1-4-10-17-11-15-13(2)18-19(3)16(15)20-12-14-8-6-5-7-9-14/h5-9,17H,4,10-12H2,1-3H3
InChIKeyVUXTZIBEHMXJEJ-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.52
Rot. Bonds7

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

N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 63804706) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID63804706
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1SCc1ccccc1
InChIInChI=1S/C16H23N3S/c1-4-10-17-11-15-13(2)18-19(3)16(15)20-12-14-8-6-5-7-9-14/h5-9,17H,4,10-12H2,1-3H3
InChIKeyVUXTZIBEHMXJEJ-UHFFFAOYSA-N
XLogP3.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine
CID 63806798
(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
CID 63758578
N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine
CID 107761889
3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol
CID 79671070
ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate
CID 63808561
N-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 63807556
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
1-(5-butylsulfanyl-1,3-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 63809428
N-[[5-(2-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43479834
1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine
CID 107761377
2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]ethanamine
CID 114792481

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine (CID 63804706) is N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine is CCCNCc1c(C)nn(C)c1SCc1ccccc1.
What is the InChIKey of N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is VUXTZIBEHMXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-4-10-17-11-15-13(2)18-19(3)16(15)20-12-14-8-6-5-7-9-14/h5-9,17H,4,10-12H2,1-3H3.
What are the key properties of N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 63804706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).