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

C25H34N4O8S — CID 171672061

IUPACN,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
SMILESCc1ccc(CN(CCCN(C)C)Cc2cn[nH]c2-c2cccs2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H26N4OS.C6H8O7/c1-15-7-8-17(24-15)14-23(10-5-9-22(2)3)13-16-12-20-21-19(16)18-6-4-11-25-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6-8,11-12H,5,9-10,13-14H2,1-3H3,(H,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOZSMWULMPKULCP-UHFFFAOYSA-N
MW550.63 g/mol
LogP2.75
Rot. Bonds14

About 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

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 (PubChem CID 171672061) has the molecular formula C25H34N4O8S and a molecular weight of 550.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID171672061
Molecular FormulaC25H34N4O8S
Molecular Weight550.63 g/mol
Exact Mass550.21
IUPAC NameN,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
SMILESCc1ccc(CN(CCCN(C)C)Cc2cn[nH]c2-c2cccs2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H26N4OS.C6H8O7/c1-15-7-8-17(24-15)14-23(10-5-9-22(2)3)13-16-12-20-21-19(16)18-6-4-11-25-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6-8,11-12H,5,9-10,13-14H2,1-3H3,(H,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOZSMWULMPKULCP-UHFFFAOYSA-N
XLogP2.75
TPSA180.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;2-[[(5-methylfuran-2-yl)methyl-(3-morpholin-4-ylpropyl)amino]methyl]phenol
CID 171672043
3-(5-thiophen-2-yl-1H-pyrazol-4-yl)propanoic acid
CID 39096230
N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171669933
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 118747299
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-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672050
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671216
2-(2,5-dimethylfuran-3-yl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 111467727
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
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide
CID 60863763
(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine
CID 115628993
2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid
CID 54959684

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CN(CCCN(C)C)Cc2cn[nH]c2-c2cccs2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is OZSMWULMPKULCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.C6H8O7/c1-15-7-8-17(24-15)14-23(10-5-9-22(2)3)13-16-12-20-21-19(16)18-6-4-11-25-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6-8,11-12H,5,9-10,13-14H2,1-3H3,(H,20,21);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 550.63 g/mol, XLogP of 2.75, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171672061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).