2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione

C18H12BrN3O2 — CID 168518090

IUPAC2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C18H12BrN3O2/c19-13-9-20-21(11-13)10-12-4-3-5-14(8-12)22-17(23)15-6-1-2-7-16(15)18(22)24/h1-9,11H,10H2
InChIKeyKHCICVHJIVPGHB-UHFFFAOYSA-N
MW382.22 g/mol
LogP3.49
Rot. Bonds3

About 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione

2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione (PubChem CID 168518090) has the molecular formula C18H12BrN3O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione
PubChem CID168518090
Molecular FormulaC18H12BrN3O2
Molecular Weight382.22 g/mol
Exact Mass381.01
IUPAC Name2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C18H12BrN3O2/c19-13-9-20-21(11-13)10-12-4-3-5-14(8-12)22-17(23)15-6-1-2-7-16(15)18(22)24/h1-9,11H,10H2
InChIKeyKHCICVHJIVPGHB-UHFFFAOYSA-N
XLogP3.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione (CID 168518090) is 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(Cn2cc(Br)cn2)c1.
What is the InChIKey of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione?
The InChIKey is KHCICVHJIVPGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2/c19-13-9-20-21(11-13)10-12-4-3-5-14(8-12)22-17(23)15-6-1-2-7-16(15)18(22)24/h1-9,11H,10H2.
What are the key properties of 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione?
2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione has a molecular weight of 382.22 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).