2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol

C24H25N3O2S — CID 25479704

IUPAC2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2CN(CCO)Cc2cccs2)c1
InChIInChI=1S/C24H25N3O2S/c1-29-22-10-5-7-19(15-22)24-20(17-27(25-24)21-8-3-2-4-9-21)16-26(12-13-28)18-23-11-6-14-30-23/h2-11,14-15,17,28H,12-13,16,18H2,1H3
InChIKeyUQQJLDXKDXRGLD-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.60
Rot. Bonds9

About 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol

2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol (PubChem CID 25479704) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol
PubChem CID25479704
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2CN(CCO)Cc2cccs2)c1
InChIInChI=1S/C24H25N3O2S/c1-29-22-10-5-7-19(15-22)24-20(17-27(25-24)21-8-3-2-4-9-21)16-26(12-13-28)18-23-11-6-14-30-23/h2-11,14-15,17,28H,12-13,16,18H2,1H3
InChIKeyUQQJLDXKDXRGLD-UHFFFAOYSA-N
XLogP4.60
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol?
The IUPAC name of 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol (CID 25479704) is 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol.
What is the SMILES notation for 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol?
The canonical SMILES for 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol is COc1cccc(-c2nn(-c3ccccc3)cc2CN(CCO)Cc2cccs2)c1.
What is the InChIKey of 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol?
The InChIKey is UQQJLDXKDXRGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-29-22-10-5-7-19(15-22)24-20(17-27(25-24)21-8-3-2-4-9-21)16-26(12-13-28)18-23-11-6-14-30-23/h2-11,14-15,17,28H,12-13,16,18H2,1H3.
What are the key properties of 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol?
2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol has a molecular weight of 419.55 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol is sourced from PubChem (CID 25479704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).