1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone

C23H29BrN4O2 — CID 55859690

IUPAC1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C23H29BrN4O2/c1-16-22(17(2)28(25-16)20-9-7-19(24)8-10-20)23(30)27-13-11-26(12-14-27)21(29)15-18-5-3-4-6-18/h7-10,18H,3-6,11-15H2,1-2H3
InChIKeyPAKGUEBRIKWXAR-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.12
Rot. Bonds4

About 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone

1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone (PubChem CID 55859690) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone
PubChem CID55859690
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C23H29BrN4O2/c1-16-22(17(2)28(25-16)20-9-7-19(24)8-10-20)23(30)27-13-11-26(12-14-27)21(29)15-18-5-3-4-6-18/h7-10,18H,3-6,11-15H2,1-2H3
InChIKeyPAKGUEBRIKWXAR-UHFFFAOYSA-N
XLogP4.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55859697
[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 97065528
1-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46492518
N-cyclohexyl-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 55568581
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542802
1-[4-[1-(4-bromophenyl)cyclobutanecarbonyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55566412
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694964
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 10094128

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone (CID 55859690) is 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone is Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone?
The InChIKey is PAKGUEBRIKWXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-16-22(17(2)28(25-16)20-9-7-19(24)8-10-20)23(30)27-13-11-26(12-14-27)21(29)15-18-5-3-4-6-18/h7-10,18H,3-6,11-15H2,1-2H3.
What are the key properties of 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone?
1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone has a molecular weight of 473.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 55859690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).