1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid

C13H19N3O4 — CID 103004943

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid
SMILESCn1cc(CCN2CCC(C(=O)O)C(C(=O)O)C2)cn1
InChIInChI=1S/C13H19N3O4/c1-15-7-9(6-14-15)2-4-16-5-3-10(12(17)18)11(8-16)13(19)20/h6-7,10-11H,2-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyODMAIPTYPOVAFV-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.07
Rot. Bonds5

About 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid

1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid (PubChem CID 103004943) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid
PubChem CID103004943
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid
SMILESCn1cc(CCN2CCC(C(=O)O)C(C(=O)O)C2)cn1
InChIInChI=1S/C13H19N3O4/c1-15-7-9(6-14-15)2-4-16-5-3-10(12(17)18)11(8-16)13(19)20/h6-7,10-11H,2-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyODMAIPTYPOVAFV-UHFFFAOYSA-N
XLogP0.07
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 103004815
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
2-[2-(1-methylpyrazol-4-yl)ethyl]cyclobutane-1-carboxylic acid
CID 103019561
4-methyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63722146
3-[2-(1-methylpyrazol-4-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
CID 103815562
4-bromo-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine
CID 103015270
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-2-carboxylic acid
CID 107072171
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide
CID 103002659
2-methyl-N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 80689417
1-[(1-methylpyrazol-4-yl)methyl]-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
CID 45205063
2-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3361482
1-(3-hydroxypropyl)piperidine-3,4-dicarboxylic acid
CID 112568235

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid (CID 103004943) is 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid is Cn1cc(CCN2CCC(C(=O)O)C(C(=O)O)C2)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is ODMAIPTYPOVAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-15-7-9(6-14-15)2-4-16-5-3-10(12(17)18)11(8-16)13(19)20/h6-7,10-11H,2-5,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid?
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 103004943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).