(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C16H21BrN4OS — CID 19585676

IUPAC(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3cc(Br)cs3)CC2)c(C)n1
InChIInChI=1S/C16H21BrN4OS/c1-3-21-10-13(12(2)18-21)9-19-4-6-20(7-5-19)16(22)15-8-14(17)11-23-15/h8,10-11H,3-7,9H2,1-2H3
InChIKeySATDIXHWTAKMEI-UHFFFAOYSA-N
MW397.34 g/mol
LogP2.99
Rot. Bonds4

About (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19585676) has the molecular formula C16H21BrN4OS and a molecular weight of 397.34 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19585676
Molecular FormulaC16H21BrN4OS
Molecular Weight397.34 g/mol
Exact Mass396.06
IUPAC Name(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3cc(Br)cs3)CC2)c(C)n1
InChIInChI=1S/C16H21BrN4OS/c1-3-21-10-13(12(2)18-21)9-19-4-6-20(7-5-19)16(22)15-8-14(17)11-23-15/h8,10-11H,3-7,9H2,1-2H3
InChIKeySATDIXHWTAKMEI-UHFFFAOYSA-N
XLogP2.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19585676) is (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is CCn1cc(CN2CCN(C(=O)c3cc(Br)cs3)CC2)c(C)n1.
What is the InChIKey of (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is SATDIXHWTAKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4OS/c1-3-21-10-13(12(2)18-21)9-19-4-6-20(7-5-19)16(22)15-8-14(17)11-23-15/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 397.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19585676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).