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

C18H22BrN3O2 — CID 122124930

IUPAC(2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(Br)cc2)cc1CN1CCC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C18H22BrN3O2/c1-12-14(10-21-9-3-4-17(13(21)2)18(23)24)11-22(20-12)16-7-5-15(19)6-8-16/h5-8,11,13,17H,3-4,9-10H2,1-2H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyWPYAMXUXZKKJQM-CXAGYDPISA-N
MW392.30 g/mol
LogP3.63
Rot. Bonds4

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

(2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122124930) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is (2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122124930
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name(2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(Br)cc2)cc1CN1CCC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C18H22BrN3O2/c1-12-14(10-21-9-3-4-17(13(21)2)18(23)24)11-22(20-12)16-7-5-15(19)6-8-16/h5-8,11,13,17H,3-4,9-10H2,1-2H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyWPYAMXUXZKKJQM-CXAGYDPISA-N
XLogP3.63
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124770
(2S)-1-[[1-(4-bromophenyl)-3-propan-2-ylpyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038859
methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
CID 124736233
(2R,3R)-1-[(2-bromo-5-fluorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124891
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115497
(2R,3R)-1-[(2-chlorophenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124676
(2R,3R)-1-[(3-bromo-4-methylphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124911
(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125062
1-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371953
3-amino-N-[[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911236
(2S,3S)-1-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124943

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid (CID 122124930) is (2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid is Cc1nn(-c2ccc(Br)cc2)cc1CN1CCC[C@@H](C(=O)O)[C@H]1C.
What is the InChIKey of (2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is WPYAMXUXZKKJQM-CXAGYDPISA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-12-14(10-21-9-3-4-17(13(21)2)18(23)24)11-22(20-12)16-7-5-15(19)6-8-16/h5-8,11,13,17H,3-4,9-10H2,1-2H3,(H,23,24)/t13-,17-/m1/s1.
What are the key properties of (2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 392.30 g/mol, XLogP of 3.63, 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)-3-methylpyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).