1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea

C21H18ClF3N4O3 — CID 70816103

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(C2(O)COC2)cc1
InChIInChI=1S/C21H18ClF3N4O3/c22-14-2-1-3-16(8-14)29-17(9-18(28-29)21(23,24)25)10-26-19(30)27-15-6-4-13(5-7-15)20(31)11-32-12-20/h1-9,31H,10-12H2,(H2,26,27,30)
InChIKeyJXOFWDILJHNXSS-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.08
Rot. Bonds5

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea (PubChem CID 70816103) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea
PubChem CID70816103
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(C2(O)COC2)cc1
InChIInChI=1S/C21H18ClF3N4O3/c22-14-2-1-3-16(8-14)29-17(9-18(28-29)21(23,24)25)10-26-19(30)27-15-6-4-13(5-7-15)20(31)11-32-12-20/h1-9,31H,10-12H2,(H2,26,27,30)
InChIKeyJXOFWDILJHNXSS-UHFFFAOYSA-N
XLogP4.08
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea (CID 70816103) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1ccc(C2(O)COC2)cc1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea?
The InChIKey is JXOFWDILJHNXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c22-14-2-1-3-16(8-14)29-17(9-18(28-29)21(23,24)25)10-26-19(30)27-15-6-4-13(5-7-15)20(31)11-32-12-20/h1-9,31H,10-12H2,(H2,26,27,30).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[4-(3-hydroxyoxetan-3-yl)phenyl]urea has a molecular weight of 466.85 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 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-[4-(3-hydroxyoxetan-3-yl)phenyl]urea is sourced from PubChem (CID 70816103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).