2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone

C21H26BrN5O2 — CID 24810974

IUPAC2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(N4CCCC4)cc3)CC2)n1
InChIInChI=1S/C21H26BrN5O2/c1-24-14-18(22)20(23-24)21(29)27-12-10-25(11-13-27)15-19(28)16-4-6-17(7-5-16)26-8-2-3-9-26/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyKJYSNTNJPRVDGG-UHFFFAOYSA-N
MW460.38 g/mol
LogP2.42
Rot. Bonds5

About 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone

2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone (PubChem CID 24810974) has the molecular formula C21H26BrN5O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone
PubChem CID24810974
Molecular FormulaC21H26BrN5O2
Molecular Weight460.38 g/mol
Exact Mass459.13
IUPAC Name2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(N4CCCC4)cc3)CC2)n1
InChIInChI=1S/C21H26BrN5O2/c1-24-14-18(22)20(23-24)21(29)27-12-10-25(11-13-27)15-19(28)16-4-6-17(7-5-16)26-8-2-3-9-26/h4-7,14H,2-3,8-13,15H2,1H3
InChIKeyKJYSNTNJPRVDGG-UHFFFAOYSA-N
XLogP2.42
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromo-1-methylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 559877
(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 24810866
1-(4-methylphenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 51363194
2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 46901764
2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 3681785
[3-(bromomethyl)azetidin-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 164646845
1-(4-fluorophenyl)-2-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]ethanone
CID 24937693
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 71873173
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 46969503
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
CID 3599210

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The IUPAC name of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone (CID 24810974) is 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The canonical SMILES for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone is Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(N4CCCC4)cc3)CC2)n1.
What is the InChIKey of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The InChIKey is KJYSNTNJPRVDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2/c1-24-14-18(22)20(23-24)21(29)27-12-10-25(11-13-27)15-19(28)16-4-6-17(7-5-16)26-8-2-3-9-26/h4-7,14H,2-3,8-13,15H2,1H3.
What are the key properties of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone?
2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone has a molecular weight of 460.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone is sourced from PubChem (CID 24810974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).