(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

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Related Compounds

(2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124930
(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115497
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
3-methyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784885
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
(2R,3R)-1-[(4-tert-butylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124631
(2R,3R)-1-[(4-cyclopropylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125097
N-cyclopropyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 78851425
(2R,3R)-2-methyl-1-(1-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122115093
(2R)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 91782065
1-(4-bromophenyl)-4-ethylpyrazole
CID 84804013
6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122124583

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).