5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid

C13H22N4O2 — CID 116632202

IUPAC5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCN(C)C1CCCN(Cc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C13H22N4O2/c1-15(2)10-5-4-6-17(8-10)9-12-11(13(18)19)7-14-16(12)3/h7,10H,4-6,8-9H2,1-3H3,(H,18,19)
InChIKeyQDVWHCIGCIBXMM-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.64
Rot. Bonds4

About 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116632202) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116632202
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCN(C)C1CCCN(Cc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C13H22N4O2/c1-15(2)10-5-4-6-17(8-10)9-12-11(13(18)19)7-14-16(12)3/h7,10H,4-6,8-9H2,1-3H3,(H,18,19)
InChIKeyQDVWHCIGCIBXMM-UHFFFAOYSA-N
XLogP0.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 102959576
5-[(3-tert-butylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632301
1-methyl-5-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116632363
5-[(4-carbamoylpiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631677
1-methyl-5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]pyrazole-4-carboxylic acid
CID 116632275
ethyl 1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574199
ethyl 1-methyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574200
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632032
5-[[cyclobutylmethyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632078
1-methyl-5-[[methyl-(4-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631898
1-methyl-5-[[methyl-(2-methylcyclohexyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631998
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid (CID 116632202) is 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid is CN(C)C1CCCN(Cc2c(C(=O)O)cnn2C)C1.
What is the InChIKey of 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is QDVWHCIGCIBXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-15(2)10-5-4-6-17(8-10)9-12-11(13(18)19)7-14-16(12)3/h7,10H,4-6,8-9H2,1-3H3,(H,18,19).
What are the key properties of 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116632202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).