1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea

C17H11F4N5O3 — CID 2808388

IUPAC1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C17H11F4N5O3/c18-10-1-3-11(4-2-10)23-16(27)24-14-9-22-25(15(14)17(19,20)21)12-5-7-13(8-6-12)26(28)29/h1-9H,(H2,23,24,27)
InChIKeyVDZIZRJBJDWWEK-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.58
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea

1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea (PubChem CID 2808388) has the molecular formula C17H11F4N5O3 and a molecular weight of 409.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
PubChem CID2808388
Molecular FormulaC17H11F4N5O3
Molecular Weight409.30 g/mol
Exact Mass409.08
IUPAC Name1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C17H11F4N5O3/c18-10-1-3-11(4-2-10)23-16(27)24-14-9-22-25(15(14)17(19,20)21)12-5-7-13(8-6-12)26(28)29/h1-9H,(H2,23,24,27)
InChIKeyVDZIZRJBJDWWEK-UHFFFAOYSA-N
XLogP4.58
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812808
1-(4-Fluorophenyl)-3-(1-phenyl-5-propylpyrazol-4-yl)urea
CID 2807997
N-[3,5-di(trifluoromethyl)phenyl]-N'-[1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]urea
CID 2808387
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea
CID 3546266
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 3793280
1-(3-Fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 2808390
1-(4-Fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
CID 2807794
1-(4-Fluorophenyl)-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 134120263
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-phenylurea
CID 21104995
N,N-dimethyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-4-amine
CID 54127017
1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea
CID 54283309
1-(2-Nitrophenyl)-5-(trifluoromethyl)pyrazol-4-amine
CID 66423943

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea (CID 2808388) is 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea is O=C(Nc1ccc(F)cc1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The InChIKey is VDZIZRJBJDWWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N5O3/c18-10-1-3-11(4-2-10)23-16(27)24-14-9-22-25(15(14)17(19,20)21)12-5-7-13(8-6-12)26(28)29/h1-9H,(H2,23,24,27).
What are the key properties of 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea has a molecular weight of 409.30 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 2808388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).