5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

C12H21N3O2 — CID 116631717

IUPAC5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCCCN(CC)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H21N3O2/c1-4-6-7-15(5-2)9-11-10(12(16)17)8-13-14(11)3/h8H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyZWXDMIHYENMJKY-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.74
Rot. Bonds7

About 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631717) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631717
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCCCN(CC)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C12H21N3O2/c1-4-6-7-15(5-2)9-11-10(12(16)17)8-13-14(11)3/h8H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyZWXDMIHYENMJKY-UHFFFAOYSA-N
XLogP1.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
1-methyl-5-[[pentyl(propan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631984
5-[[bis(2-ethoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632278
5-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632444
1-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116632250
5-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632018
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-[[piperidin-4-ylmethyl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116632449
1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631806
1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631987
1-methyl-5-[[piperidin-3-ylmethyl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 106640733

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631717) is 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is CCCCN(CC)Cc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ZWXDMIHYENMJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-6-7-15(5-2)9-11-10(12(16)17)8-13-14(11)3/h8H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 239.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).