5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

C14H25N3O4 — CID 116632278

IUPAC5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOCCN(CCOCC)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H25N3O4/c1-4-20-8-6-17(7-9-21-5-2)11-13-12(14(18)19)10-15-16(13)3/h10H,4-9,11H2,1-3H3,(H,18,19)
InChIKeyAAVUZZZXEZUKAA-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.99
Rot. Bonds11

About 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116632278) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116632278
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOCCN(CCOCC)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H25N3O4/c1-4-20-8-6-17(7-9-21-5-2)11-13-12(14(18)19)10-15-16(13)3/h10H,4-9,11H2,1-3H3,(H,18,19)
InChIKeyAAVUZZZXEZUKAA-UHFFFAOYSA-N
XLogP0.99
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
ethyl 5-[[bis(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631873
5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631717
5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632018
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771
1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631806
1-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116632250
5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632444
1-methyl-5-[[piperidin-4-ylmethyl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116632449
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752
1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631987

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116632278) is 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is CCOCCN(CCOCC)Cc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is AAVUZZZXEZUKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-4-20-8-6-17(7-9-21-5-2)11-13-12(14(18)19)10-15-16(13)3/h10H,4-9,11H2,1-3H3,(H,18,19).
What are the key properties of 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 0.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116632278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).