1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid

C12H15N3O5 — CID 115918339

IUPAC1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid
SMILESCn1nccc1C(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H15N3O5/c1-14-9(2-4-13-14)10(16)15-5-3-7(11(17)18)8(6-15)12(19)20/h2,4,7-8H,3,5-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyBGTLGRLHYZDCLM-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.33
Rot. Bonds3

About 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid

1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid (PubChem CID 115918339) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid
PubChem CID115918339
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid
SMILESCn1nccc1C(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C12H15N3O5/c1-14-9(2-4-13-14)10(16)15-5-3-7(11(17)18)8(6-15)12(19)20/h2,4,7-8H,3,5-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyBGTLGRLHYZDCLM-UHFFFAOYSA-N
XLogP-0.33
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917576
(4-bromo-3-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 114683538
(3-aminopiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 61297196
(3-aminopiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone;hydrochloride
CID 119379296
[(3S)-3-methylpiperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 81428793
3-methyl-1-(2-methylpyrazole-3-carbonyl)piperidin-4-one
CID 114499805
(3-amino-5-methylpiperidin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 79993620
1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918294
(2-methylpyrazol-3-yl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921429
1-(2-methylpyrazole-3-carbonyl)azetidine-2-carboxylic acid
CID 131052375
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
[4-(1-bromoethyl)piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 106839312

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid (CID 115918339) is 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid is Cn1nccc1C(=O)N1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid?
The InChIKey is BGTLGRLHYZDCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-14-9(2-4-13-14)10(16)15-5-3-7(11(17)18)8(6-15)12(19)20/h2,4,7-8H,3,5-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid?
1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid has a molecular weight of 281.27 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).