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

C12H19N3O2 — CID 116632078

IUPAC5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCN(Cc1c(C(=O)O)cnn1C)CC1CCC1
InChIInChI=1S/C12H19N3O2/c1-14(7-9-4-3-5-9)8-11-10(12(16)17)6-13-15(11)2/h6,9H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyUVUDZXNDRKJFIZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.35
Rot. Bonds5

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

5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116632078) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116632078
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCN(Cc1c(C(=O)O)cnn1C)CC1CCC1
InChIInChI=1S/C12H19N3O2/c1-14(7-9-4-3-5-9)8-11-10(12(16)17)6-13-15(11)2/h6,9H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyUVUDZXNDRKJFIZ-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116632447
ethyl 5-[[cyclopentylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116632142
1-methyl-5-[[methyl-(2-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631998
ethyl 1-methyl-5-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]pyrazole-4-carboxylate
CID 116632127
1-methyl-5-[[methyl-(4-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631898
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752
1-methyl-5-[[piperidin-4-ylmethyl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116632449
1-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116632250
1-methyl-5-[[piperidin-3-ylmethyl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 106640733
5-[[cyclohexylmethyl(methyl)amino]methyl]-1,2-oxazole-4-carboxylic acid
CID 112753457
5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632202
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116632078) is 5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is CN(Cc1c(C(=O)O)cnn1C)CC1CCC1.
What is the InChIKey of 5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is UVUDZXNDRKJFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-14(7-9-4-3-5-9)8-11-10(12(16)17)6-13-15(11)2/h6,9H,3-5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116632078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).