1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine

C20H23N3O2S — CID 119123279

IUPAC1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
SMILESC=CCc1cc(CNCc2cn[nH]c2-c2cccs2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O2S/c1-4-6-15-9-14(10-17(24-2)20(15)25-3)11-21-12-16-13-22-23-19(16)18-7-5-8-26-18/h4-5,7-10,13,21H,1,6,11-12H2,2-3H3,(H,22,23)
InChIKeyIVBBURXMXUBGGM-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.17
Rot. Bonds9

About 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine

1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 119123279) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID119123279
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
SMILESC=CCc1cc(CNCc2cn[nH]c2-c2cccs2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O2S/c1-4-6-15-9-14(10-17(24-2)20(15)25-3)11-21-12-16-13-22-23-19(16)18-7-5-8-26-18/h4-5,7-10,13,21H,1,6,11-12H2,2-3H3,(H,22,23)
InChIKeyIVBBURXMXUBGGM-UHFFFAOYSA-N
XLogP4.17
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine (CID 119123279) is 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine is C=CCc1cc(CNCc2cn[nH]c2-c2cccs2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is IVBBURXMXUBGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-4-6-15-9-14(10-17(24-2)20(15)25-3)11-21-12-16-13-22-23-19(16)18-7-5-8-26-18/h4-5,7-10,13,21H,1,6,11-12H2,2-3H3,(H,22,23).
What are the key properties of 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine?
1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 369.49 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 119123279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).