[8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C25H25BrN6O — CID 16652945

IUPAC[8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN6O/c1-3-21-22(18-9-11-19(26)12-10-18)24-28-27-23(17(2)32(24)29-21)25(33)31-15-13-30(14-16-31)20-7-5-4-6-8-20/h4-12H,3,13-16H2,1-2H3
InChIKeyUGPWRJOJDTZNRP-UHFFFAOYSA-N
MW505.42 g/mol
LogP4.39
Rot. Bonds4

About [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 16652945) has the molecular formula C25H25BrN6O and a molecular weight of 505.42 g/mol. Its IUPAC name is [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID16652945
Molecular FormulaC25H25BrN6O
Molecular Weight505.42 g/mol
Exact Mass504.13
IUPAC Name[8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(Br)cc1
InChIInChI=1S/C25H25BrN6O/c1-3-21-22(18-9-11-19(26)12-10-18)24-28-27-23(17(2)32(24)29-21)25(33)31-15-13-30(14-16-31)20-7-5-4-6-8-20/h4-12H,3,13-16H2,1-2H3
InChIKeyUGPWRJOJDTZNRP-UHFFFAOYSA-N
XLogP4.39
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperazin-1-yl)-[7-ethyl-8-(4-methoxyphenyl)-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]methanone
CID 17035598
(4-ethylpiperazin-1-yl)-[7-(methoxymethyl)-4-methyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl]methanone
CID 43832790
(4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 66499434
[8-(3-chlorophenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-morpholin-4-ylmethanone
CID 43840841
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(5-methyl-2-phenyl-1,3-oxazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 9112756
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110648662
(2-methylquinazolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110702833
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
(4-ethylthiadiazol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 30543853
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502

Frequently Asked Questions

What is the IUPAC name of [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 16652945) is [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone is CCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(Br)cc1.
What is the InChIKey of [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is UGPWRJOJDTZNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O/c1-3-21-22(18-9-11-19(26)12-10-18)24-28-27-23(17(2)32(24)29-21)25(33)31-15-13-30(14-16-31)20-7-5-4-6-8-20/h4-12H,3,13-16H2,1-2H3.
What are the key properties of [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 505.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-bromophenyl)-7-ethyl-4-methylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 16652945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).