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

C17H11ClF3N5O3 — CID 162673772

IUPAC1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11ClF3N5O3/c18-10-1-3-11(4-2-10)22-16(27)23-15-9-14(17(19,20)21)24-25(15)12-5-7-13(8-6-12)26(28)29/h1-9H,(H2,22,23,27)
InChIKeyCZFUCGZFJOBUBD-UHFFFAOYSA-N
MW425.75 g/mol
LogP5.10
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 162673772) has the molecular formula C17H11ClF3N5O3 and a molecular weight of 425.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea
PubChem CID162673772
Molecular FormulaC17H11ClF3N5O3
Molecular Weight425.75 g/mol
Exact Mass425.05
IUPAC Name1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11ClF3N5O3/c18-10-1-3-11(4-2-10)22-16(27)23-15-9-14(17(19,20)21)24-25(15)12-5-7-13(8-6-12)26(28)29/h1-9H,(H2,22,23,27)
InChIKeyCZFUCGZFJOBUBD-UHFFFAOYSA-N
XLogP5.10
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 55.10
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

1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea
CID 142984002
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 1062109
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
1-(4-chlorophenyl)-N-methyl-3-(trifluoromethyl)pyrazol-5-amine
CID 174721890
1-(3-chlorophenyl)-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 86344311
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 10346192

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 162673772) is 1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea?
The InChIKey is CZFUCGZFJOBUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N5O3/c18-10-1-3-11(4-2-10)22-16(27)23-15-9-14(17(19,20)21)24-25(15)12-5-7-13(8-6-12)26(28)29/h1-9H,(H2,22,23,27).
What are the key properties of 1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea?
1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 425.75 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 162673772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).