[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C18H23BrN4O — CID 19331879

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C18H23BrN4O/c1-13-17(14(2)21(3)20-13)18(24)23-10-8-22(9-11-23)12-15-6-4-5-7-16(15)19/h4-7H,8-12H2,1-3H3
InChIKeyDLBBCFGRIXZQMB-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.76
Rot. Bonds3

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 19331879) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID19331879
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C18H23BrN4O/c1-13-17(14(2)21(3)20-13)18(24)23-10-8-22(9-11-23)12-15-6-4-5-7-16(15)19/h4-7H,8-12H2,1-3H3
InChIKeyDLBBCFGRIXZQMB-UHFFFAOYSA-N
XLogP2.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-aminoethyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 43251610
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 94575589
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1112858
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone
CID 19333492
[4-(benzenesulfonyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 38071484
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 4773706
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633
(4-ethylphenyl)-[4-(1,3,5-trimethylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 33168964
N'-hydroxy-2-[4-(1,3,5-trimethylpyrazole-4-carbonyl)piperazin-1-yl]ethanimidamide
CID 77011990

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 19331879) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is DLBBCFGRIXZQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-13-17(14(2)21(3)20-13)18(24)23-10-8-22(9-11-23)12-15-6-4-5-7-16(15)19/h4-7H,8-12H2,1-3H3.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 391.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 19331879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).