N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H33N3O7S — CID 171671216

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCn1ncc(CN(CCc2ccccc2)Cc2cccs2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H25N3S.C6H8O7/c1-3-23-17(2)19(14-21-23)15-22(16-20-10-7-13-24-20)12-11-18-8-5-4-6-9-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,13-14H,3,11-12,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCXNPGWOBNGKGAS-UHFFFAOYSA-N
MW531.63 g/mol
LogP3.27
Rot. Bonds13

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671216) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671216
Molecular FormulaC26H33N3O7S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCn1ncc(CN(CCc2ccccc2)Cc2cccs2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H25N3S.C6H8O7/c1-3-23-17(2)19(14-21-23)15-22(16-20-10-7-13-24-20)12-11-18-8-5-4-6-9-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,13-14H,3,11-12,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCXNPGWOBNGKGAS-UHFFFAOYSA-N
XLogP3.27
TPSA153.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171669933
N'-[(2,3-dimethylimidazol-4-yl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700597
N'-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175654315
N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671089
N-methyl-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;hydrochloride
CID 3065791
1-benzyl-5-ethyl-N-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 78872749
8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700623
N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-N'-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propane-1,3-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672061
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
2-[carboxymethyl(2-thiophen-2-ylethyl)amino]acetic acid
CID 63775158
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,4-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 171315030
N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 39911879

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671216) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCn1ncc(CN(CCc2ccccc2)Cc2cccs2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CXNPGWOBNGKGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S.C6H8O7/c1-3-23-17(2)19(14-21-23)15-22(16-20-10-7-13-24-20)12-11-18-8-5-4-6-9-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,13-14H,3,11-12,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 531.63 g/mol, XLogP of 3.27, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).