1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid

C12H19N3O2 — CID 107912883

IUPAC1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid
SMILESCN1CCCCC1CCn1cc(C(=O)O)cn1
InChIInChI=1S/C12H19N3O2/c1-14-6-3-2-4-11(14)5-7-15-9-10(8-13-15)12(16)17/h8-9,11H,2-7H2,1H3,(H,16,17)
InChIKeyXHXKAAYKPOVTBF-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.46
Rot. Bonds4

About 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid

1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid (PubChem CID 107912883) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid
PubChem CID107912883
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid
SMILESCN1CCCCC1CCn1cc(C(=O)O)cn1
InChIInChI=1S/C12H19N3O2/c1-14-6-3-2-4-11(14)5-7-15-9-10(8-13-15)12(16)17/h8-9,11H,2-7H2,1H3,(H,16,17)
InChIKeyXHXKAAYKPOVTBF-UHFFFAOYSA-N
XLogP1.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(4-ethylpyrazol-1-yl)ethyl]-1-methylpiperidine
CID 143916063
1-[(1-methylpiperidin-2-yl)methyl]pyrazol-4-ol
CID 117124769
1-[(1-methylpiperidin-2-yl)methyl]pyrazol-4-amine
CID 170985114
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747
1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622534
1-[2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylic acid
CID 162751377
1-[3-(cyclopropylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622515
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
4-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazol-3-amine
CID 107912156
6-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyridine-3-carboxylic acid
CID 61101138
3,5-dimethyl-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
CID 107912359
6-[(1-methylpiperidin-2-yl)methoxy]pyridine-3-carboxylic acid
CID 65471120

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid (CID 107912883) is 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid is CN1CCCCC1CCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid?
The InChIKey is XHXKAAYKPOVTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-14-6-3-2-4-11(14)5-7-15-9-10(8-13-15)12(16)17/h8-9,11H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid?
1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 107912883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).