1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine

C18H21N3OS — CID 46995428

IUPAC1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESC=CCn1cc(CN(Cc2ccco2)Cc2cccs2)c(C)n1
InChIInChI=1S/C18H21N3OS/c1-3-8-21-12-16(15(2)19-21)11-20(13-17-6-4-9-22-17)14-18-7-5-10-23-18/h3-7,9-10,12H,1,8,11,13-14H2,2H3
InChIKeyVBRZXEGXYMVHEK-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.23
Rot. Bonds8

About 1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine

1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 46995428) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
PubChem CID46995428
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESC=CCn1cc(CN(Cc2ccco2)Cc2cccs2)c(C)n1
InChIInChI=1S/C18H21N3OS/c1-3-8-21-12-16(15(2)19-21)11-20(13-17-6-4-9-22-17)14-18-7-5-10-23-18/h3-7,9-10,12H,1,8,11,13-14H2,2H3
InChIKeyVBRZXEGXYMVHEK-UHFFFAOYSA-N
XLogP4.23
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
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-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine (CID 46995428) is 1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine is C=CCn1cc(CN(Cc2ccco2)Cc2cccs2)c(C)n1.
What is the InChIKey of 1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is VBRZXEGXYMVHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-3-8-21-12-16(15(2)19-21)11-20(13-17-6-4-9-22-17)14-18-7-5-10-23-18/h3-7,9-10,12H,1,8,11,13-14H2,2H3.
What are the key properties of 1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine?
1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 327.45 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 46995428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).