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

C12H19N3O3 — CID 102959576

IUPAC5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC1CCCN(Cc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C12H19N3O3/c1-14-11(10(6-13-14)12(16)17)8-15-5-3-4-9(7-15)18-2/h6,9H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyPRZQJGDRNYRCLH-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.73
Rot. Bonds4

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

5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 102959576) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID102959576
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC1CCCN(Cc2c(C(=O)O)cnn2C)C1
InChIInChI=1S/C12H19N3O3/c1-14-11(10(6-13-14)12(16)17)8-15-5-3-4-9(7-15)18-2/h6,9H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyPRZQJGDRNYRCLH-UHFFFAOYSA-N
XLogP0.73
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-(dimethylamino)piperidin-1-yl]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632202
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
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-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629723
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
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632032
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
CID 107880927
2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 102959653
5-[(3-ethylcyclohexyl)oxymethyl]-1-methylpyrazole-4-carboxylic acid
CID 116629783

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid (CID 102959576) is 5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid is COC1CCCN(Cc2c(C(=O)O)cnn2C)C1.
What is the InChIKey of 5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is PRZQJGDRNYRCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-14-11(10(6-13-14)12(16)17)8-15-5-3-4-9(7-15)18-2/h6,9H,3-5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxypiperidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 102959576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).