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

C17H20BrClN4O — CID 24812462

IUPAC(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H20BrClN4O/c1-21-12-15(18)16(20-21)17(24)23-10-8-22(9-11-23)7-6-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3
InChIKeyPXRJQDMVHMRAGC-UHFFFAOYSA-N
MW411.73 g/mol
LogP2.84
Rot. Bonds4

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

(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 24812462) has the molecular formula C17H20BrClN4O and a molecular weight of 411.73 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
PubChem CID24812462
Molecular FormulaC17H20BrClN4O
Molecular Weight411.73 g/mol
Exact Mass410.05
IUPAC Name(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H20BrClN4O/c1-21-12-15(18)16(20-21)17(24)23-10-8-22(9-11-23)7-6-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3
InChIKeyPXRJQDMVHMRAGC-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone (CID 24812462) is (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone is Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is PXRJQDMVHMRAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN4O/c1-21-12-15(18)16(20-21)17(24)23-10-8-22(9-11-23)7-6-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone?
(4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 411.73 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-3-yl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24812462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).