(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone

C18H23BrN4O2 — CID 24811073

IUPAC(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CCN2CCN(C(=O)c3nn(C)cc3Br)CC2)cc1
InChIInChI=1S/C18H23BrN4O2/c1-21-13-16(19)17(20-21)18(24)23-11-9-22(10-12-23)8-7-14-3-5-15(25-2)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyHGDAGLUEBPHHHL-UHFFFAOYSA-N
MW407.31 g/mol
LogP2.19
Rot. Bonds5

About (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone

(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 24811073) has the molecular formula C18H23BrN4O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
PubChem CID24811073
Molecular FormulaC18H23BrN4O2
Molecular Weight407.31 g/mol
Exact Mass406.10
IUPAC Name(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CCN2CCN(C(=O)c3nn(C)cc3Br)CC2)cc1
InChIInChI=1S/C18H23BrN4O2/c1-21-13-16(19)17(20-21)18(24)23-11-9-22(10-12-23)8-7-14-3-5-15(25-2)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyHGDAGLUEBPHHHL-UHFFFAOYSA-N
XLogP2.19
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone (CID 24811073) is (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone is COc1ccc(CCN2CCN(C(=O)c3nn(C)cc3Br)CC2)cc1.
What is the InChIKey of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is HGDAGLUEBPHHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2/c1-21-13-16(19)17(20-21)18(24)23-11-9-22(10-12-23)8-7-14-3-5-15(25-2)6-4-14/h3-6,13H,7-12H2,1-2H3.
What are the key properties of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone?
(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 407.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24811073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).