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

C17H19N3S — CID 43233141

IUPAC3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
SMILESc1ccc(CCCNCc2cn[nH]c2-c2cccs2)cc1
InChIInChI=1S/C17H19N3S/c1-2-6-14(7-3-1)8-4-10-18-12-15-13-19-20-17(15)16-9-5-11-21-16/h1-3,5-7,9,11,13,18H,4,8,10,12H2,(H,19,20)
InChIKeyNPBDUUXXYSQEDV-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.86
Rot. Bonds7

About 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine

3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine (PubChem CID 43233141) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
PubChem CID43233141
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
SMILESc1ccc(CCCNCc2cn[nH]c2-c2cccs2)cc1
InChIInChI=1S/C17H19N3S/c1-2-6-14(7-3-1)8-4-10-18-12-15-13-19-20-17(15)16-9-5-11-21-16/h1-3,5-7,9,11,13,18H,4,8,10,12H2,(H,19,20)
InChIKeyNPBDUUXXYSQEDV-UHFFFAOYSA-N
XLogP3.86
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.86
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 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine (CID 43233141) is 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine is c1ccc(CCCNCc2cn[nH]c2-c2cccs2)cc1.
What is the InChIKey of 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is NPBDUUXXYSQEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-2-6-14(7-3-1)8-4-10-18-12-15-13-19-20-17(15)16-9-5-11-21-16/h1-3,5-7,9,11,13,18H,4,8,10,12H2,(H,19,20).
What are the key properties of 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 297.43 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 43233141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).