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

C16H14BrN3O — CID 43708855

IUPAC5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(NCc3cccc(Br)c3)cc2)[nH][nH]1
InChIInChI=1S/C16H14BrN3O/c17-13-3-1-2-11(8-13)10-18-14-6-4-12(5-7-14)15-9-16(21)20-19-15/h1-9,18H,10H2,(H2,19,20,21)
InChIKeyWBQBAWMKBCYEAD-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.74
Rot. Bonds4

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

5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one (PubChem CID 43708855) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
PubChem CID43708855
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(NCc3cccc(Br)c3)cc2)[nH][nH]1
InChIInChI=1S/C16H14BrN3O/c17-13-3-1-2-11(8-13)10-18-14-6-4-12(5-7-14)15-9-16(21)20-19-15/h1-9,18H,10H2,(H2,19,20,21)
InChIKeyWBQBAWMKBCYEAD-UHFFFAOYSA-N
XLogP3.74
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
CID 43733262
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
CID 29276780
5-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 43709019
4-[(3-bromophenyl)methylamino]benzenecarbothioamide
CID 61410606
2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
CID 43713933
5-[(3-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741453
4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzamide
CID 43230444
4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43234682
4-[(3-bromophenyl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 43742098
N-[(3-bromophenyl)methyl]-4-cyclopentyloxyaniline
CID 43702520
methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate
CID 118910720

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one (CID 43708855) is 5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one is O=c1cc(-c2ccc(NCc3cccc(Br)c3)cc2)[nH][nH]1.
What is the InChIKey of 5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is WBQBAWMKBCYEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-13-3-1-2-11(8-13)10-18-14-6-4-12(5-7-14)15-9-16(21)20-19-15/h1-9,18H,10H2,(H2,19,20,21).
What are the key properties of 5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one?
5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 344.21 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 43708855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).