3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine

C18H21N3O — CID 119109208

IUPAC3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
SMILESCn1cc(CCCNCc2ccc(-c3ccccc3)o2)cn1
InChIInChI=1S/C18H21N3O/c1-21-14-15(12-20-21)6-5-11-19-13-17-9-10-18(22-17)16-7-3-2-4-8-16/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3
InChIKeyWRGHDLYDQLOYSK-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.40
Rot. Bonds7

About 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine

3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine (PubChem CID 119109208) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
PubChem CID119109208
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
SMILESCn1cc(CCCNCc2ccc(-c3ccccc3)o2)cn1
InChIInChI=1S/C18H21N3O/c1-21-14-15(12-20-21)6-5-11-19-13-17-9-10-18(22-17)16-7-3-2-4-8-16/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3
InChIKeyWRGHDLYDQLOYSK-UHFFFAOYSA-N
XLogP3.40
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine (CID 119109208) is 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine is Cn1cc(CCCNCc2ccc(-c3ccccc3)o2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine?
The InChIKey is WRGHDLYDQLOYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-21-14-15(12-20-21)6-5-11-19-13-17-9-10-18(22-17)16-7-3-2-4-8-16/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine?
3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine has a molecular weight of 295.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-N-[(5-phenylfuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 119109208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).