1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea

C24H16FN7O4 — CID 167960802

IUPAC1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2noc(-c3ccn(-c4ccc([N+](=O)[O-])cc4F)n3)n2)cc1
InChIInChI=1S/C24H16FN7O4/c25-19-14-18(32(34)35)10-11-21(19)31-13-12-20(29-31)23-28-22(30-36-23)15-6-8-17(9-7-15)27-24(33)26-16-4-2-1-3-5-16/h1-14H,(H2,26,27,33)
InChIKeyJHAOKOIJYRRPDL-UHFFFAOYSA-N
MW485.44 g/mol
LogP5.28
Rot. Bonds6

About 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea

1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea (PubChem CID 167960802) has the molecular formula C24H16FN7O4 and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
PubChem CID167960802
Molecular FormulaC24H16FN7O4
Molecular Weight485.44 g/mol
Exact Mass485.12
IUPAC Name1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2noc(-c3ccn(-c4ccc([N+](=O)[O-])cc4F)n3)n2)cc1
InChIInChI=1S/C24H16FN7O4/c25-19-14-18(32(34)35)10-11-21(19)31-13-12-20(29-31)23-28-22(30-36-23)15-6-8-17(9-7-15)27-24(33)26-16-4-2-1-3-5-16/h1-14H,(H2,26,27,33)
InChIKeyJHAOKOIJYRRPDL-UHFFFAOYSA-N
XLogP5.28
TPSA141.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)pyrazole
CID 132586316
2-(2-fluoro-4-nitroanilino)-N-phenylpropanamide
CID 133311026
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
1-(2-fluoro-4-nitrophenyl)pyrazole
CID 10703514
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
2-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 50745972
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-nitrophenyl)benzamide
CID 2044985
1-(3,4-difluorophenyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778209
1-(3-chlorophenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058493

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea (CID 167960802) is 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2noc(-c3ccn(-c4ccc([N+](=O)[O-])cc4F)n3)n2)cc1.
What is the InChIKey of 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is JHAOKOIJYRRPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN7O4/c25-19-14-18(32(34)35)10-11-21(19)31-13-12-20(29-31)23-28-22(30-36-23)15-6-8-17(9-7-15)27-24(33)26-16-4-2-1-3-5-16/h1-14H,(H2,26,27,33).
What are the key properties of 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea?
1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 485.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[1-(2-fluoro-4-nitrophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 167960802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).