(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid

C17H20BrN3O2 — CID 122124770

IUPAC(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C17H20BrN3O2/c1-12-16(17(22)23)3-2-8-20(12)10-13-9-19-21(11-13)15-6-4-14(18)5-7-15/h4-7,9,11-12,16H,2-3,8,10H2,1H3,(H,22,23)/t12-,16-/m1/s1
InChIKeyKEUWICWSOAWNLQ-MLGOLLRUSA-N
MW378.27 g/mol
LogP3.32
Rot. Bonds4

About (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124770) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124770
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1Cc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C17H20BrN3O2/c1-12-16(17(22)23)3-2-8-20(12)10-13-9-19-21(11-13)15-6-4-14(18)5-7-15/h4-7,9,11-12,16H,2-3,8,10H2,1H3,(H,22,23)/t12-,16-/m1/s1
InChIKeyKEUWICWSOAWNLQ-MLGOLLRUSA-N
XLogP3.32
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124770) is (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1Cc1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is KEUWICWSOAWNLQ-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-12-16(17(22)23)3-2-8-20(12)10-13-9-19-21(11-13)15-6-4-14(18)5-7-15/h4-7,9,11-12,16H,2-3,8,10H2,1H3,(H,22,23)/t12-,16-/m1/s1.
What are the key properties of (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 378.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).