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

C11H12BrN3O — CID 71601105

IUPAC5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCN(Cc1cc(=O)[nH][nH]1)c1ccccc1Br
InChIInChI=1S/C11H12BrN3O/c1-15(7-8-6-11(16)14-13-8)10-5-3-2-4-9(10)12/h2-6H,7H2,1H3,(H2,13,14,16)
InChIKeyVPUZRQSESXFYCM-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.10
Rot. Bonds3

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

5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 71601105) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID71601105
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCN(Cc1cc(=O)[nH][nH]1)c1ccccc1Br
InChIInChI=1S/C11H12BrN3O/c1-15(7-8-6-11(16)14-13-8)10-5-3-2-4-9(10)12/h2-6H,7H2,1H3,(H2,13,14,16)
InChIKeyVPUZRQSESXFYCM-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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one (CID 71601105) is 5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is CN(Cc1cc(=O)[nH][nH]1)c1ccccc1Br.
What is the InChIKey of 5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is VPUZRQSESXFYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-15(7-8-6-11(16)14-13-8)10-5-3-2-4-9(10)12/h2-6H,7H2,1H3,(H2,13,14,16).
What are the key properties of 5-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(2-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-[(2-bromo-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71601105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).