5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

C14H26N4O2 — CID 116632018

IUPAC5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(C)CN(CCN(C)C)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H26N4O2/c1-11(2)9-18(7-6-16(3)4)10-13-12(14(19)20)8-15-17(13)5/h8,11H,6-7,9-10H2,1-5H3,(H,19,20)
InChIKeyWMEJTRGTWVKIJT-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.14
Rot. Bonds8

About 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116632018) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116632018
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCC(C)CN(CCN(C)C)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H26N4O2/c1-11(2)9-18(7-6-16(3)4)10-13-12(14(19)20)8-15-17(13)5/h8,11H,6-7,9-10H2,1-5H3,(H,19,20)
InChIKeyWMEJTRGTWVKIJT-UHFFFAOYSA-N
XLogP1.14
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 2775665
3-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 18983008
1,5-Dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273303
1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 1273304
5-Methyl-1-propyl-1H-pyrazole-4-carboxylic acid
CID 646418
1-tert-Butyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 1482039
1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid
CID 2807771
1-ethyl-5-methyl-1H-pyrazole-4-carboxylic acid
CID 1075882
1-Ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 1075881
5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carboxylic acid
CID 61270534
3-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 14277911
1-butyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 14277913

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116632018) is 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is CC(C)CN(CCN(C)C)Cc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is WMEJTRGTWVKIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-11(2)9-18(7-6-16(3)4)10-13-12(14(19)20)8-15-17(13)5/h8,11H,6-7,9-10H2,1-5H3,(H,19,20).
What are the key properties of 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 282.39 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116632018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).