4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide

C16H13BrFN5O3 — CID 31421715

IUPAC4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C16H13BrFN5O3/c17-10-7-12(19-8-10)16(25)22-21-13(24)5-6-14-20-15(23-26-14)9-1-3-11(18)4-2-9/h1-4,7-8,19H,5-6H2,(H,21,24)(H,22,25)
InChIKeyHVBDCGWHNNRVJY-UHFFFAOYSA-N
MW422.21 g/mol
LogP2.36
Rot. Bonds5

About 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 31421715) has the molecular formula C16H13BrFN5O3 and a molecular weight of 422.21 g/mol. Its IUPAC name is 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID31421715
Molecular FormulaC16H13BrFN5O3
Molecular Weight422.21 g/mol
Exact Mass421.02
IUPAC Name4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C16H13BrFN5O3/c17-10-7-12(19-8-10)16(25)22-21-13(24)5-6-14-20-15(23-26-14)9-1-3-11(18)4-2-9/h1-4,7-8,19H,5-6H2,(H,21,24)(H,22,25)
InChIKeyHVBDCGWHNNRVJY-UHFFFAOYSA-N
XLogP2.36
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 9277215
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CID 9326628
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide
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3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
N-(4-fluorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762327
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
CID 39625052
N-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26687929
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 51065244
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
(2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 95773608
3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 16616471

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide (CID 31421715) is 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide is O=C(CCc1nc(-c2ccc(F)cc2)no1)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is HVBDCGWHNNRVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5O3/c17-10-7-12(19-8-10)16(25)22-21-13(24)5-6-14-20-15(23-26-14)9-1-3-11(18)4-2-9/h1-4,7-8,19H,5-6H2,(H,21,24)(H,22,25).
What are the key properties of 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 422.21 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 31421715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).