1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one

C18H21BrN4O3 — CID 102567239

IUPAC1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C)Oc2nn(-c3ccccc3)cc2Br)CC1
InChIInChI=1S/C18H21BrN4O3/c1-13(18(25)22-10-8-21(9-11-22)14(2)24)26-17-16(19)12-23(20-17)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3
InChIKeyPIMPQUPFRORILT-UHFFFAOYSA-N
MW421.30 g/mol
LogP2.09
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one

1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one (PubChem CID 102567239) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one
PubChem CID102567239
Molecular FormulaC18H21BrN4O3
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C)Oc2nn(-c3ccccc3)cc2Br)CC1
InChIInChI=1S/C18H21BrN4O3/c1-13(18(25)22-10-8-21(9-11-22)14(2)24)26-17-16(19)12-23(20-17)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3
InChIKeyPIMPQUPFRORILT-UHFFFAOYSA-N
XLogP2.09
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(2-methylpropyl)propanamide
CID 100830030
1-(azepan-1-yl)-2-(4-chloro-1-phenylpyrazol-3-yl)oxypropan-1-one
CID 102567189
(2R)-N-benzyl-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropanamide
CID 100829357
(2R)-2-(4-chloro-1-phenylpyrazol-3-yl)oxy-1-morpholin-4-ylpropan-1-one
CID 100829209
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-prop-2-enylpropanamide
CID 110210605
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-methylpyrazol-3-yl)propanamide
CID 110210628
(2R)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(2,5-dimethylpyrazol-3-yl)propanamide
CID 100830106
(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide
CID 100830119
(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(2-fluorophenyl)propyl]propanamide
CID 100830150
(2R)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide
CID 100830118
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 110210634
(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide
CID 100830153

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one (CID 102567239) is 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one is CC(=O)N1CCN(C(=O)C(C)Oc2nn(-c3ccccc3)cc2Br)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one?
The InChIKey is PIMPQUPFRORILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3/c1-13(18(25)22-10-8-21(9-11-22)14(2)24)26-17-16(19)12-23(20-17)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one?
1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one has a molecular weight of 421.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropan-1-one is sourced from PubChem (CID 102567239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).