1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid

C13H22N4O2 — CID 116632447

IUPAC1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCN(Cc1c(C(=O)O)cnn1C)CC1CCNCC1
InChIInChI=1S/C13H22N4O2/c1-16(8-10-3-5-14-6-4-10)9-12-11(13(18)19)7-15-17(12)2/h7,10,14H,3-6,8-9H2,1-2H3,(H,18,19)
InChIKeyCPTBMYCIDMDICB-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.55
Rot. Bonds5

About 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid (PubChem CID 116632447) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid
PubChem CID116632447
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid
SMILESCN(Cc1c(C(=O)O)cnn1C)CC1CCNCC1
InChIInChI=1S/C13H22N4O2/c1-16(8-10-3-5-14-6-4-10)9-12-11(13(18)19)7-15-17(12)2/h7,10,14H,3-6,8-9H2,1-2H3,(H,18,19)
InChIKeyCPTBMYCIDMDICB-UHFFFAOYSA-N
XLogP0.55
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632078
1-methyl-5-[[piperidin-4-ylmethyl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116632449
ethyl 5-[[cyclopentylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116632142
ethyl 1-methyl-5-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]pyrazole-4-carboxylate
CID 116632127
1-methyl-5-[[piperidin-3-ylmethyl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 106640733
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-[[methyl-[3-(methylamino)propyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116632250
1-methyl-5-[[methyl-(2-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631998
1,5-dimethyl-N-(piperidin-4-ylmethyl)-N-propylpyrazole-4-carboxamide
CID 79720334
1-methyl-5-[[piperidin-3-yl(propyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116632376
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid (CID 116632447) is 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid is CN(Cc1c(C(=O)O)cnn1C)CC1CCNCC1.
What is the InChIKey of 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is CPTBMYCIDMDICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-16(8-10-3-5-14-6-4-10)9-12-11(13(18)19)7-15-17(12)2/h7,10,14H,3-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[methyl(piperidin-4-ylmethyl)amino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116632447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).