1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid

C17H18BrN3O3 — CID 122118485

IUPAC1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2[nH]nc(-c3ccccc3)c2Br)C1
InChIInChI=1S/C17H18BrN3O3/c1-10-7-12(17(23)24)9-21(8-10)16(22)15-13(18)14(19-20-15)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,19,20)(H,23,24)
InChIKeyPBBXHIYONXVCJK-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.02
Rot. Bonds3

About 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid

1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118485) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122118485
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2[nH]nc(-c3ccccc3)c2Br)C1
InChIInChI=1S/C17H18BrN3O3/c1-10-7-12(17(23)24)9-21(8-10)16(22)15-13(18)14(19-20-15)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,19,20)(H,23,24)
InChIKeyPBBXHIYONXVCJK-UHFFFAOYSA-N
XLogP3.02
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)morpholine-2-carboxylic acid
CID 124610763
(4-aminopiperidin-1-yl)-(4-bromo-3-phenyl-1H-pyrazol-5-yl)methanone;hydrochloride
CID 119376856
(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493767
(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398900
(4-bromo-3-phenyl-1H-pyrazol-5-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119473594
5-methyl-1-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122118114
1-(5-bromo-1H-indazole-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118304
1-(2-bromo-6-fluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119668
(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119652153
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117168
1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119592
1-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118877

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid (CID 122118485) is 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2[nH]nc(-c3ccccc3)c2Br)C1.
What is the InChIKey of 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is PBBXHIYONXVCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-10-7-12(17(23)24)9-21(8-10)16(22)15-13(18)14(19-20-15)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid?
1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-phenyl-1H-pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).