1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid

C16H16BrN3O4 — CID 119250701

IUPAC1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C16H16BrN3O4/c17-11-3-1-10(2-4-11)12-9-13(19-18-12)14(21)20-7-5-16(24,6-8-20)15(22)23/h1-4,9,24H,5-8H2,(H,18,19)(H,22,23)
InChIKeyXUPPLTQURBECDT-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.89
Rot. Bonds3

About 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid

1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119250701) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119250701
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C16H16BrN3O4/c17-11-3-1-10(2-4-11)12-9-13(19-18-12)14(21)20-7-5-16(24,6-8-20)15(22)23/h1-4,9,24H,5-8H2,(H,18,19)(H,22,23)
InChIKeyXUPPLTQURBECDT-UHFFFAOYSA-N
XLogP1.89
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867230
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672014
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 20918077
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 20953293
3-fluoro-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 119259143
[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 39557320
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 20864943
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 20906605
(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 20910987
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 99779521
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 91653266

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119250701) is 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid is O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is XUPPLTQURBECDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c17-11-3-1-10(2-4-11)12-9-13(19-18-12)14(21)20-7-5-16(24,6-8-20)15(22)23/h1-4,9,24H,5-8H2,(H,18,19)(H,22,23).
What are the key properties of 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 394.23 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119250701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).