1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine

C18H21N3OS — CID 75382757

IUPAC1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCc2ccsc2)cc1Cn1cccn1
InChIInChI=1S/C18H21N3OS/c1-14(19-11-15-6-9-23-13-15)16-4-5-18(22-2)17(10-16)12-21-8-3-7-20-21/h3-10,13-14,19H,11-12H2,1-2H3
InChIKeyGYEPROLLRNQHPX-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.85
Rot. Bonds7

About 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine

1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine (PubChem CID 75382757) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine
PubChem CID75382757
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCc2ccsc2)cc1Cn1cccn1
InChIInChI=1S/C18H21N3OS/c1-14(19-11-15-6-9-23-13-15)16-4-5-18(22-2)17(10-16)12-21-8-3-7-20-21/h3-10,13-14,19H,11-12H2,1-2H3
InChIKeyGYEPROLLRNQHPX-UHFFFAOYSA-N
XLogP3.85
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine?
The IUPAC name of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine (CID 75382757) is 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine?
The canonical SMILES for 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine is COc1ccc(C(C)NCc2ccsc2)cc1Cn1cccn1.
What is the InChIKey of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine?
The InChIKey is GYEPROLLRNQHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-14(19-11-15-6-9-23-13-15)16-4-5-18(22-2)17(10-16)12-21-8-3-7-20-21/h3-10,13-14,19H,11-12H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine?
1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine has a molecular weight of 327.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 75382757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).