(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide

C21H21BrFN3O2 — CID 100830153

IUPAC(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide
SMILESC[C@H](Oc1nn(-c2ccccc2)cc1Br)C(=O)NCCCc1ccc(F)cc1
InChIInChI=1S/C21H21BrFN3O2/c1-15(20(27)24-13-5-6-16-9-11-17(23)12-10-16)28-21-19(22)14-26(25-21)18-7-3-2-4-8-18/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,24,27)/t15-/m0/s1
InChIKeyVJIIWIZTFFKEBE-HNNXBMFYSA-N
MW446.32 g/mol
LogP4.29
Rot. Bonds8

About (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide

(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide (PubChem CID 100830153) has the molecular formula C21H21BrFN3O2 and a molecular weight of 446.32 g/mol. Its IUPAC name is (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide
PubChem CID100830153
Molecular FormulaC21H21BrFN3O2
Molecular Weight446.32 g/mol
Exact Mass445.08
IUPAC Name(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide
SMILESC[C@H](Oc1nn(-c2ccccc2)cc1Br)C(=O)NCCCc1ccc(F)cc1
InChIInChI=1S/C21H21BrFN3O2/c1-15(20(27)24-13-5-6-16-9-11-17(23)12-10-16)28-21-19(22)14-26(25-21)18-7-3-2-4-8-18/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,24,27)/t15-/m0/s1
InChIKeyVJIIWIZTFFKEBE-HNNXBMFYSA-N
XLogP4.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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-(4-fluorophenyl)propanamide
CID 100830093
(2R)-N-benzyl-2-(4-bromo-1-phenylpyrazol-3-yl)oxypropanamide
CID 100829357
(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(2-methylpropyl)propanamide
CID 100830030
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-prop-2-enylpropanamide
CID 110210605
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-(2-phenylethyl)propanamide
CID 110210597
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 110210634
(2R)-N-(3-methoxypropyl)-2-(4-methyl-1-phenylpyrazol-3-yl)oxypropanamide
CID 100819764
2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-methylpyrazol-3-yl)propanamide
CID 110210628
(2R)-2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-(2-methoxyethyl)propanamide
CID 100829260
4-bromo-1-(4-fluorophenyl)-N-[3-(4-hydroxyphenyl)propyl]pyrazole-3-carboxamide
CID 86972854
(2R)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-(1-ethyl-5-methylpyrazol-3-yl)propanamide
CID 100830118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide?
The IUPAC name of (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide (CID 100830153) is (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide.
What is the SMILES notation for (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide?
The canonical SMILES for (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide is C[C@H](Oc1nn(-c2ccccc2)cc1Br)C(=O)NCCCc1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide?
The InChIKey is VJIIWIZTFFKEBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21BrFN3O2/c1-15(20(27)24-13-5-6-16-9-11-17(23)12-10-16)28-21-19(22)14-26(25-21)18-7-3-2-4-8-18/h2-4,7-12,14-15H,5-6,13H2,1H3,(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide?
(2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide has a molecular weight of 446.32 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-1-phenylpyrazol-3-yl)oxy-N-[3-(4-fluorophenyl)propyl]propanamide is sourced from PubChem (CID 100830153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).