2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid

C12H17N3O3 — CID 104594818

IUPAC2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)Cc1ccn[nH]1
InChIInChI=1S/C12H17N3O3/c1-12(11(17)18)5-2-3-7-15(12)10(16)8-9-4-6-13-14-9/h4,6H,2-3,5,7-8H2,1H3,(H,13,14)(H,17,18)
InChIKeyBITRIDBRAGVGCA-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.81
Rot. Bonds3

About 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid

2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid (PubChem CID 104594818) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid
PubChem CID104594818
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)Cc1ccn[nH]1
InChIInChI=1S/C12H17N3O3/c1-12(11(17)18)5-2-3-7-15(12)10(16)8-9-4-6-13-14-9/h4,6H,2-3,5,7-8H2,1H3,(H,13,14)(H,17,18)
InChIKeyBITRIDBRAGVGCA-UHFFFAOYSA-N
XLogP0.81
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 80706631
1-[2-(2-chlorophenyl)acetyl]-2-methylpiperidine-2-carboxylic acid
CID 104595397
2-methyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidine-2-carboxylic acid
CID 115270705
1-(2-anilinoacetyl)-2-methylpiperidine-2-carboxylic acid
CID 104597298
3-propyl-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 79139700
1-(4-methylpiperazin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 84579292
1-[[2-(1H-pyrazol-5-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 79139388
2-methyl-1-[3-(propan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 113430915
2-methyl-1-(5-oxo-5-phenylpentanoyl)piperidine-2-carboxylic acid
CID 91839356
1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid
CID 104595208
2-[3-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]azetidin-3-yl]oxyacetic acid
CID 102657225
1-(5,5-dimethylhexanoyl)-2-methylpiperidine-2-carboxylic acid
CID 115270714

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid (CID 104594818) is 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)Cc1ccn[nH]1.
What is the InChIKey of 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is BITRIDBRAGVGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(11(17)18)5-2-3-7-15(12)10(16)8-9-4-6-13-14-9/h4,6H,2-3,5,7-8H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid?
2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1H-pyrazol-5-yl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 104594818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).