[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone

C17H20BrClN4O — CID 19331820

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C17H20BrClN4O/c1-2-23-16(15(19)11-20-23)17(24)22-9-7-21(8-10-22)12-13-5-3-4-6-14(13)18/h3-6,11H,2,7-10,12H2,1H3
InChIKeyOJLCBSBBNOLRGM-UHFFFAOYSA-N
MW411.73 g/mol
LogP3.28
Rot. Bonds4

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone (PubChem CID 19331820) has the molecular formula C17H20BrClN4O and a molecular weight of 411.73 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
PubChem CID19331820
Molecular FormulaC17H20BrClN4O
Molecular Weight411.73 g/mol
Exact Mass410.05
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C17H20BrClN4O/c1-2-23-16(15(19)11-20-23)17(24)22-9-7-21(8-10-22)12-13-5-3-4-6-14(13)18/h3-6,11H,2,7-10,12H2,1H3
InChIKeyOJLCBSBBNOLRGM-UHFFFAOYSA-N
XLogP3.28
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.73
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-ethylpyrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478958
(4-bromo-1-ethylpyrazol-5-yl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478917
(4-bromo-1-ethylpyrazol-5-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478906
[4-(4-chloro-1-ethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 4581379
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
(4-chloro-1-ethylpyrazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19478969
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19331879
[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-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19333590
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 19333506

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone (CID 19331820) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone is CCn1ncc(Cl)c1C(=O)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The InChIKey is OJLCBSBBNOLRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN4O/c1-2-23-16(15(19)11-20-23)17(24)22-9-7-21(8-10-22)12-13-5-3-4-6-14(13)18/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-chloro-1-ethylpyrazol-5-yl)methanone has a molecular weight of 411.73 g/mol, XLogP of 3.28, 4 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]-(4-chloro-1-ethylpyrazol-5-yl)methanone is sourced from PubChem (CID 19331820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).