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

C25H31FN4O7S — CID 175654315

IUPACN'-[[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
SMILESCN(C)CCN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H23FN4S.C6H8O7/c1-22(2)9-10-23(15-19-4-3-11-25-19)13-16-12-21-24(14-16)18-7-5-17(20)6-8-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-12,14H,9-10,13,15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQUULHZSJCRMEDI-UHFFFAOYSA-N
MW550.61 g/mol
LogP2.39
Rot. Bonds13

About 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

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 (PubChem CID 175654315) has the molecular formula C25H31FN4O7S and a molecular weight of 550.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[[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
PubChem CID175654315
Molecular FormulaC25H31FN4O7S
Molecular Weight550.61 g/mol
Exact Mass550.19
IUPAC NameN'-[[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
SMILESCN(C)CCN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H23FN4S.C6H8O7/c1-22(2)9-10-23(15-19-4-3-11-25-19)13-16-12-21-24(14-16)18-7-5-17(20)6-8-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-12,14H,9-10,13,15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQUULHZSJCRMEDI-UHFFFAOYSA-N
XLogP2.39
TPSA156.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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]-3-methoxy-N-(pyridin-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670249
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 171667182
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-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
1-[1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 28955690
N'-[(3-ethylphenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 70827126
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
N'-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912828
3-chloro-2-[[[1-(4-fluorophenyl)pyrazol-4-yl]methyl-methylamino]methyl]benzoic acid
CID 166333855
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN(Cc1cnn(-c2ccc(F)cc2)c1)Cc1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is QUULHZSJCRMEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4S.C6H8O7/c1-22(2)9-10-23(15-19-4-3-11-25-19)13-16-12-21-24(14-16)18-7-5-17(20)6-8-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-12,14H,9-10,13,15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 550.61 g/mol, XLogP of 2.39, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175654315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).