1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine

C18H21N3OS — CID 71968625

IUPAC1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCc2cccs2)cc1Cn1cccn1
InChIInChI=1S/C18H21N3OS/c1-14(19-12-17-5-3-10-23-17)15-6-7-18(22-2)16(11-15)13-21-9-4-8-20-21/h3-11,14,19H,12-13H2,1-2H3
InChIKeyZZXREYCAIKMQRG-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.85
Rot. Bonds7

About 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine

1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 71968625) 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-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID71968625
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCc2cccs2)cc1Cn1cccn1
InChIInChI=1S/C18H21N3OS/c1-14(19-12-17-5-3-10-23-17)15-6-7-18(22-2)16(11-15)13-21-9-4-8-20-21/h3-11,14,19H,12-13H2,1-2H3
InChIKeyZZXREYCAIKMQRG-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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Related Compounds

1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 75427787
(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine
CID 93342575
1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 43204723
(1R)-1-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 28668693
2-[[5-[1-(ethylamino)ethyl]-2-methoxyphenyl]methyl]pyridazin-3-one
CID 62850668
1-(3-bromo-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459542
(1S)-1-(3-chloro-4-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 95612012
(1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 42241816
methyl 3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816111
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 2971097
1-(2-methoxy-5-methylphenyl)-N-(thiophen-2-ylmethyl)propan-2-amine;hydrochloride
CID 24846487
S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate
CID 170823130

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine (CID 71968625) is 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine is COc1ccc(C(C)NCc2cccs2)cc1Cn1cccn1.
What is the InChIKey of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is ZZXREYCAIKMQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-14(19-12-17-5-3-10-23-17)15-6-7-18(22-2)16(11-15)13-21-9-4-8-20-21/h3-11,14,19H,12-13H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine?
1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-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-2-ylmethyl)ethanamine is sourced from PubChem (CID 71968625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).