(3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one

C15H17BrN4O — CID 124881208

IUPAC(3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one
SMILESO=C1NCCN(CCn2cccn2)[C@H]1c1ccccc1Br
InChIInChI=1S/C15H17BrN4O/c16-13-5-2-1-4-12(13)14-15(21)17-7-9-19(14)10-11-20-8-3-6-18-20/h1-6,8,14H,7,9-11H2,(H,17,21)/t14-/m0/s1
InChIKeyFHYAZQWPNSHCPT-AWEZNQCLSA-N
MW349.23 g/mol
LogP1.82
Rot. Bonds4

About (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one

(3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one (PubChem CID 124881208) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one
PubChem CID124881208
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name(3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one
SMILESO=C1NCCN(CCn2cccn2)[C@H]1c1ccccc1Br
InChIInChI=1S/C15H17BrN4O/c16-13-5-2-1-4-12(13)14-15(21)17-7-9-19(14)10-11-20-8-3-6-18-20/h1-6,8,14H,7,9-11H2,(H,17,21)/t14-/m0/s1
InChIKeyFHYAZQWPNSHCPT-AWEZNQCLSA-N
XLogP1.82
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one?
The IUPAC name of (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one (CID 124881208) is (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one?
The canonical SMILES for (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one is O=C1NCCN(CCn2cccn2)[C@H]1c1ccccc1Br.
What is the InChIKey of (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one?
The InChIKey is FHYAZQWPNSHCPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17BrN4O/c16-13-5-2-1-4-12(13)14-15(21)17-7-9-19(14)10-11-20-8-3-6-18-20/h1-6,8,14H,7,9-11H2,(H,17,21)/t14-/m0/s1.
What are the key properties of (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one?
(3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one has a molecular weight of 349.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromophenyl)-4-(2-pyrazol-1-ylethyl)piperazin-2-one is sourced from PubChem (CID 124881208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).