4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one

C13H16BrN3O — CID 69003640

IUPAC4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCN(C)Cc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H16BrN3O/c1-15(2)9-11-12(14)13(18)17(16(11)3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyWAXYWQXXLVEFLY-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.00
Rot. Bonds3

About 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one

4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one (PubChem CID 69003640) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one
PubChem CID69003640
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCN(C)Cc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H16BrN3O/c1-15(2)9-11-12(14)13(18)17(16(11)3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyWAXYWQXXLVEFLY-UHFFFAOYSA-N
XLogP2.00
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 68676898
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CID 134105729
4-amino-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 43163639
5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
CID 57365426
4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one
CID 69001175
2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione
CID 4174756
4-amino-5-(2-hydroxypropyl)-1-methyl-2-phenylpyrazol-3-one
CID 118337592
4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one
CID 11612831
5-[(dimethylamino)methyl]-3-methyl-1-phenylpyrimidine-2,4-dione
CID 3041132
2,4-dimethyl-5-oxo-1-phenylpyrazole-3-carbaldehyde
CID 2394060
2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592485
4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one
CID 118332555

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one (CID 69003640) is 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one is CN(C)Cc1c(Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is WAXYWQXXLVEFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-15(2)9-11-12(14)13(18)17(16(11)3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one?
4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 310.19 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 69003640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).