2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid

C13H20BrN3O2 — CID 79609066

IUPAC2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid
SMILESCc1nn(C)c(CN2CCC(CC(=O)O)CC2)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-9-13(14)11(16(2)15-9)8-17-5-3-10(4-6-17)7-12(18)19/h10H,3-8H2,1-2H3,(H,18,19)
InChIKeyIYBRKKPAVBBDTO-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.18
Rot. Bonds4

About 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid

2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 79609066) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID79609066
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid
SMILESCc1nn(C)c(CN2CCC(CC(=O)O)CC2)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-9-13(14)11(16(2)15-9)8-17-5-3-10(4-6-17)7-12(18)19/h10H,3-8H2,1-2H3,(H,18,19)
InChIKeyIYBRKKPAVBBDTO-UHFFFAOYSA-N
XLogP2.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic 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

2-(1-{[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl}-4-piperidyl)acetic acid
CID 25248528
1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 19623248
1-[(1-Ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 19623252
2-(1-((1,3-Dimethyl-1H-pyrazol-5-yl)methyl)piperidin-4-yl)acetic acid
CID 25248527
2-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}acetic acid
CID 25248530
(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 42552398
(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 42552400
5-(3,4,5-Trimethylpyrazol-1-yl)pentanoic acid
CID 61226525
5-(4-Ethyl-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 61237215
1-[2-(4-Bromo-3,5-dimethylpyrazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 62033673
2-Amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoic acid
CID 62128600
5-(4-Bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid (CID 79609066) is 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid is Cc1nn(C)c(CN2CCC(CC(=O)O)CC2)c1Br.
What is the InChIKey of 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is IYBRKKPAVBBDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-9-13(14)11(16(2)15-9)8-17-5-3-10(4-6-17)7-12(18)19/h10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid?
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 330.23 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79609066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).