3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline

C21H19N3OS — CID 6623412

IUPAC3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline
SMILESCOc1cccc(NCc2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C21H19N3OS/c1-25-19-10-5-7-17(13-19)22-14-16-15-24(18-8-3-2-4-9-18)23-21(16)20-11-6-12-26-20/h2-13,15,22H,14H2,1H3
InChIKeyVYRVPHBSJBBAPK-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.22
Rot. Bonds6

About 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline

3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline (PubChem CID 6623412) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline
PubChem CID6623412
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline
SMILESCOc1cccc(NCc2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C21H19N3OS/c1-25-19-10-5-7-17(13-19)22-14-16-15-24(18-8-3-2-4-9-18)23-21(16)20-11-6-12-26-20/h2-13,15,22H,14H2,1H3
InChIKeyVYRVPHBSJBBAPK-UHFFFAOYSA-N
XLogP5.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]benzamide
CID 142893891
1-(3-methoxyphenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 114798384
3-methoxy-N-[(1-phenylpyrazol-3-yl)methyl]aniline
CID 62886369
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2424632
1-(2-methoxyphenyl)-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]methanamine
CID 29147920
1-(2-chlorophenyl)-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]methanamine
CID 20886134
3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]butan-1-ol
CID 111436843
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 39043396
3-methoxy-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28774635
N-(3-acetamidophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282160
4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol
CID 25479704

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline (CID 6623412) is 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline is COc1cccc(NCc2cn(-c3ccccc3)nc2-c2cccs2)c1.
What is the InChIKey of 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is VYRVPHBSJBBAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-25-19-10-5-7-17(13-19)22-14-16-15-24(18-8-3-2-4-9-18)23-21(16)20-11-6-12-26-20/h2-13,15,22H,14H2,1H3.
What are the key properties of 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline?
3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 361.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 6623412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).