5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one

C11H12BrN3O — CID 71601104

IUPAC5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCN(Cc1cc(=O)[nH][nH]1)c1cccc(Br)c1
InChIInChI=1S/C11H12BrN3O/c1-15(7-9-6-11(16)14-13-9)10-4-2-3-8(12)5-10/h2-6H,7H2,1H3,(H2,13,14,16)
InChIKeyXQRZZFDXKZBBCK-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.10
Rot. Bonds3

About 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one

5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 71601104) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID71601104
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCN(Cc1cc(=O)[nH][nH]1)c1cccc(Br)c1
InChIInChI=1S/C11H12BrN3O/c1-15(7-9-6-11(16)14-13-9)10-4-2-3-8(12)5-10/h2-6H,7H2,1H3,(H2,13,14,16)
InChIKeyXQRZZFDXKZBBCK-UHFFFAOYSA-N
XLogP2.10
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-4-methyl-1H-pyrazol-3-ol
CID 687960
2-(3-Bromoanilino)acetohydrazide
CID 302654
5-[(N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601098
5-[(4-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601103
5-[(4-fluoro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601101
5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601105
Acetamide, N-(3-bromophenyl)-2-(diethylamino)-, monohydrochloride
CID 2946364
1-(4-bromophenyl)-1H-pyrazol-3-ol
CID 12056845
N'-(3-bromophenyl)-N,N-diethylethanediamide
CID 2194105
2-(4-Bromoanilino)acetohydrazide
CID 302648
2-(4-bromophenyl)-5-methyl-1H-pyrazol-3-one
CID 890305
1-(3-Bromo-phenyl)-tetrahydro-pyridazin-3-one
CID 15056543

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (CID 71601104) is 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is CN(Cc1cc(=O)[nH][nH]1)c1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is XQRZZFDXKZBBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-15(7-9-6-11(16)14-13-9)10-4-2-3-8(12)5-10/h2-6H,7H2,1H3,(H2,13,14,16).
What are the key properties of 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 282.14 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71601104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).