2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one

C17H20BrN3O2 — CID 100830033

IUPAC2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(Oc1nn(-c2ccccc2)cc1Br)C(=O)N1CCCC1
InChIInChI=1S/C17H20BrN3O2/c1-17(2,16(22)20-10-6-7-11-20)23-15-14(18)12-21(19-15)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyXAQHQUHAQRWINJ-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.41
Rot. Bonds4

About 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one

2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 100830033) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID100830033
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(Oc1nn(-c2ccccc2)cc1Br)C(=O)N1CCCC1
InChIInChI=1S/C17H20BrN3O2/c1-17(2,16(22)20-10-6-7-11-20)23-15-14(18)12-21(19-15)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyXAQHQUHAQRWINJ-UHFFFAOYSA-N
XLogP3.41
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 100829075
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(2-methoxyethyl)-2-methylpropanamide
CID 100829396
1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one
CID 102567239
2-(4-methyl-1-phenylpyrazol-3-yl)oxy-1-piperidin-1-ylethanone
CID 100819889
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N,N-diethylacetamide
CID 100829131
1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one
CID 102567189
(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(2-methylpropyl)propanamide
CID 100830030
(2R)-N-benzyl-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropanamide
CID 100829357
N-(4-acetamidophenyl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxy-2-methylpropanamide
CID 100829390
3-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
CID 128989170
(2R)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(4-fluorophenyl)propanamide
CID 100830093
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-2-methyl-N-prop-2-enylpropanamide
CID 100829350

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one (CID 100830033) is 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one is CC(C)(Oc1nn(-c2ccccc2)cc1Br)C(=O)N1CCCC1.
What is the InChIKey of 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is XAQHQUHAQRWINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-17(2,16(22)20-10-6-7-11-20)23-15-14(18)12-21(19-15)13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 378.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-phenylpyrazol-3-yl)oxy-2-methyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 100830033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).