(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid

C17H18BrN3O3 — CID 122115497

IUPAC(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrN3O3/c1-11-15(17(23)24)3-2-8-20(11)16(22)12-9-19-21(10-12)14-6-4-13(18)5-7-14/h4-7,9-11,15H,2-3,8H2,1H3,(H,23,24)/t11-,15-/m1/s1
InChIKeyPURAAOFJOGHTDN-IAQYHMDHSA-N
MW392.25 g/mol
LogP2.96
Rot. Bonds3

About (2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115497) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is (2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115497
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrN3O3/c1-11-15(17(23)24)3-2-8-20(11)16(22)12-9-19-21(10-12)14-6-4-13(18)5-7-14/h4-7,9-11,15H,2-3,8H2,1H3,(H,23,24)/t11-,15-/m1/s1
InChIKeyPURAAOFJOGHTDN-IAQYHMDHSA-N
XLogP2.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-methyl-1-(1-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122115093
(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115499
[1-(4-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572952
(2R,3R)-1-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124770
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
[1-(4-bromophenyl)pyrazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398252
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 66260903
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 120818431
[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417965
[4-[1-(4-bromophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55774534
[1-(3-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572468
1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258108

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid (CID 122115497) is (2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of (2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is PURAAOFJOGHTDN-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11-15(17(23)24)3-2-8-20(11)16(22)12-9-19-21(10-12)14-6-4-13(18)5-7-14/h4-7,9-11,15H,2-3,8H2,1H3,(H,23,24)/t11-,15-/m1/s1.
What are the key properties of (2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 2.96, 3 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)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).