N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine

C16H23N3S — CID 79485483

IUPACN-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn[nH]c1-c1ccc(SC(C)C)cc1
InChIInChI=1S/C16H23N3S/c1-4-9-17-10-14-11-18-19-16(14)13-5-7-15(8-6-13)20-12(2)3/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyIHXHRFBNBIDEKI-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.08
Rot. Bonds7

About N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine

N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 79485483) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
PubChem CID79485483
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn[nH]c1-c1ccc(SC(C)C)cc1
InChIInChI=1S/C16H23N3S/c1-4-9-17-10-14-11-18-19-16(14)13-5-7-15(8-6-13)20-12(2)3/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyIHXHRFBNBIDEKI-UHFFFAOYSA-N
XLogP4.08
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4590247
N-[[5-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
CID 79490183
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-propoxyethanamine
CID 46983886
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4653228
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 47271559
N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79484745
2-(4-methoxyphenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 17450711
2-methyl-N-[[5-(4-propoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79490650
1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
2-ethylsulfonyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 103643047

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine (CID 79485483) is N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn[nH]c1-c1ccc(SC(C)C)cc1.
What is the InChIKey of N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is IHXHRFBNBIDEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-4-9-17-10-14-11-18-19-16(14)13-5-7-15(8-6-13)20-12(2)3/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79485483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).