1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea

C22H20ClF4N5O2 — CID 70816127

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C22H20ClF4N5O2/c23-14-2-1-3-16(10-14)32-17(12-20(30-32)22(25,26)27)13-28-21(33)29-15-4-5-19(18(24)11-15)31-6-8-34-9-7-31/h1-5,10-12H,6-9,13H2,(H2,28,29,33)
InChIKeyJFINRVZDLYVTBH-UHFFFAOYSA-N
MW497.88 g/mol
LogP4.84
Rot. Bonds5

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea (PubChem CID 70816127) has the molecular formula C22H20ClF4N5O2 and a molecular weight of 497.88 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea
PubChem CID70816127
Molecular FormulaC22H20ClF4N5O2
Molecular Weight497.88 g/mol
Exact Mass497.12
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C22H20ClF4N5O2/c23-14-2-1-3-16(10-14)32-17(12-20(30-32)22(25,26)27)13-28-21(33)29-15-4-5-19(18(24)11-15)31-6-8-34-9-7-31/h1-5,10-12H,6-9,13H2,(H2,28,29,33)
InChIKeyJFINRVZDLYVTBH-UHFFFAOYSA-N
XLogP4.84
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.88
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-((3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-yl)methyl)-3-(3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl)urea
CID 70816505
N-(3-chloro-4-fluorophenyl)-3-morpholin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484356
N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]morpholine-4-carboxamide
CID 84597801
1-[[1-(3-Chloro-4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[1-(2-hydroxyethyl)-2-oxoquinolin-5-yl]urea
CID 172439814
3-(4-Chlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea
CID 42877063
N-(3-Chlorophenyl)-N'-(4-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)urea
CID 1505016
Morpholine-4-carboxylic Acid {4-[3.5-bis(trifluoromethyl)pyrazol-1-yl]phenyl}amide
CID 10158342
N-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]morpholine-4-carboxamide
CID 20744409
N-[4-(5-fluoro-3-methylpyrazol-1-yl)phenyl]morpholine-4-carboxamide
CID 20780902
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-morpholin-4-ylethyl)urea
CID 21104976
1-[[3-Tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluorophenyl)urea
CID 49801951
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 56836249

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea (CID 70816127) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea?
The InChIKey is JFINRVZDLYVTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N5O2/c23-14-2-1-3-16(10-14)32-17(12-20(30-32)22(25,26)27)13-28-21(33)29-15-4-5-19(18(24)11-15)31-6-8-34-9-7-31/h1-5,10-12H,6-9,13H2,(H2,28,29,33).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea has a molecular weight of 497.88 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(3-fluoro-4-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 70816127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).