N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide

C23H21BrN4O4 — CID 39448224

IUPACN-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1
InChIInChI=1S/C23H21BrN4O4/c24-16-3-1-14(2-4-16)18-12-19(27-26-18)23(30)28-9-7-15(8-10-28)22(29)25-17-5-6-20-21(11-17)32-13-31-20/h1-6,11-12,15H,7-10,13H2,(H,25,29)(H,26,27)
InChIKeyXQNKUCQCDCXBCD-UHFFFAOYSA-N
MW497.35 g/mol
LogP4.06
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide (PubChem CID 39448224) has the molecular formula C23H21BrN4O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
PubChem CID39448224
Molecular FormulaC23H21BrN4O4
Molecular Weight497.35 g/mol
Exact Mass496.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1
InChIInChI=1S/C23H21BrN4O4/c24-16-3-1-14(2-4-16)18-12-19(27-26-18)23(30)28-9-7-15(8-10-28)22(29)25-17-5-6-20-21(11-17)32-13-31-20/h1-6,11-12,15H,7-10,13H2,(H,25,29)(H,26,27)
InChIKeyXQNKUCQCDCXBCD-UHFFFAOYSA-N
XLogP4.06
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 39557320
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
N-(1,3-benzodioxol-5-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidine-4-carboxamide
CID 50767369
N-(1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410894
4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119179810
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867230
N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide
CID 55731130
[4-(benzenesulfonyl)piperidin-1-yl]-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methanone
CID 71808766
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
N-(2,6-dimethylphenyl)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 53087509
[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162005

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide (CID 39448224) is N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide?
The InChIKey is XQNKUCQCDCXBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O4/c24-16-3-1-14(2-4-16)18-12-19(27-26-18)23(30)28-9-7-15(8-10-28)22(29)25-17-5-6-20-21(11-17)32-13-31-20/h1-6,11-12,15H,7-10,13H2,(H,25,29)(H,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide has a molecular weight of 497.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 39448224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).