5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one

C21H22BrN3O3 — CID 57365426

IUPAC5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
SMILESCC(=COCN)c1ccccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22BrN3O3/c1-15(12-27-14-23)17-10-6-7-11-19(17)28-13-18-20(22)21(26)25(24(18)2)16-8-4-3-5-9-16/h3-12H,13-14,23H2,1-2H3
InChIKeyDSKUTAFPQVKUCD-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.81
Rot. Bonds7

About 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one

5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one (PubChem CID 57365426) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
PubChem CID57365426
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
SMILESCC(=COCN)c1ccccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22BrN3O3/c1-15(12-27-14-23)17-10-6-7-11-19(17)28-13-18-20(22)21(26)25(24(18)2)16-8-4-3-5-9-16/h3-12H,13-14,23H2,1-2H3
InChIKeyDSKUTAFPQVKUCD-UHFFFAOYSA-N
XLogP3.81
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione
CID 4174756
[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535385
4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one
CID 69003640
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CID 169406606
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethoxy]benzamide
CID 7283899
4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one
CID 11612831
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxybenzamide
CID 1043889
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77103654
4-amino-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 43163639
4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 134105729
1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one
CID 66555493

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one (CID 57365426) is 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one is CC(=COCN)c1ccccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is DSKUTAFPQVKUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-15(12-27-14-23)17-10-6-7-11-19(17)28-13-18-20(22)21(26)25(24(18)2)16-8-4-3-5-9-16/h3-12H,13-14,23H2,1-2H3.
What are the key properties of 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one?
5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 444.33 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 57365426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).