5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one

C14H12BrN3O2 — CID 106885183

IUPAC5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(NCc3occc3Br)cc2)[nH][nH]1
InChIInChI=1S/C14H12BrN3O2/c15-11-5-6-20-13(11)8-16-10-3-1-9(2-4-10)12-7-14(19)18-17-12/h1-7,16H,8H2,(H2,17,18,19)
InChIKeyGWTQHSGCBUAYCQ-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.34
Rot. Bonds4

About 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one

5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one (PubChem CID 106885183) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
PubChem CID106885183
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(NCc3occc3Br)cc2)[nH][nH]1
InChIInChI=1S/C14H12BrN3O2/c15-11-5-6-20-13(11)8-16-10-3-1-9(2-4-10)12-7-14(19)18-17-12/h1-7,16H,8H2,(H2,17,18,19)
InChIKeyGWTQHSGCBUAYCQ-UHFFFAOYSA-N
XLogP3.34
TPSA73.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one (CID 106885183) is 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one is O=c1cc(-c2ccc(NCc3occc3Br)cc2)[nH][nH]1.
What is the InChIKey of 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is GWTQHSGCBUAYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c15-11-5-6-20-13(11)8-16-10-3-1-9(2-4-10)12-7-14(19)18-17-12/h1-7,16H,8H2,(H2,17,18,19).
What are the key properties of 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 334.17 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-bromofuran-2-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 106885183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).