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

C12H17N3S — CID 79484745

IUPACN-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn[nH]c1-c1ccc(C)s1
InChIInChI=1S/C12H17N3S/c1-3-6-13-7-10-8-14-15-12(10)11-5-4-9(2)16-11/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyVSCLVSCPACKCKD-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.95
Rot. Bonds5

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

N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 79484745) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine
PubChem CID79484745
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn[nH]c1-c1ccc(C)s1
InChIInChI=1S/C12H17N3S/c1-3-6-13-7-10-8-14-15-12(10)11-5-4-9(2)16-11/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyVSCLVSCPACKCKD-UHFFFAOYSA-N
XLogP2.95
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine (CID 79484745) is N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn[nH]c1-c1ccc(C)s1.
What is the InChIKey of N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is VSCLVSCPACKCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-6-13-7-10-8-14-15-12(10)11-5-4-9(2)16-11/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine?
N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 235.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79484745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).