1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid

C12H16BrN3O3 — CID 122118568

IUPAC1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Cn2cc(Br)cn2)C1
InChIInChI=1S/C12H16BrN3O3/c1-8-2-9(12(18)19)5-15(4-8)11(17)7-16-6-10(13)3-14-16/h3,6,8-9H,2,4-5,7H2,1H3,(H,18,19)
InChIKeyODEMCSFLVIPHMH-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.21
Rot. Bonds3

About 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118568) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118568
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Cn2cc(Br)cn2)C1
InChIInChI=1S/C12H16BrN3O3/c1-8-2-9(12(18)19)5-15(4-8)11(17)7-16-6-10(13)3-14-16/h3,6,8-9H,2,4-5,7H2,1H3,(H,18,19)
InChIKeyODEMCSFLVIPHMH-UHFFFAOYSA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-bromopyrazol-1-yl)ethanone;hydrochloride
CID 120747399
1-(6-bromopyrazolo[1,5-a]pyrimidine-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117097
2-(4-bromopyrazol-1-yl)-1-piperazin-1-ylethanone;dihydrochloride
CID 121226431
1-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123820
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
2-(4-bromopyrazol-1-yl)-1-cyclohexylethanone
CID 115641053
1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119572
1-(2-cyclopropylacetyl)-5-methylpiperidine-3-carboxylic acid
CID 122118851
1-(5-bromopyrimidin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106508
tert-butyl N-[(3S)-1-[2-(4-bromopyrazol-1-yl)acetyl]pyrrolidin-3-yl]carbamate
CID 165429508
5-methyl-1-[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylic acid
CID 122117300

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid (CID 122118568) is 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Cn2cc(Br)cn2)C1.
What is the InChIKey of 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ODEMCSFLVIPHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-8-2-9(12(18)19)5-15(4-8)11(17)7-16-6-10(13)3-14-16/h3,6,8-9H,2,4-5,7H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromopyrazol-1-yl)acetyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).