1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

C21H18Cl3F3N4O — CID 25210520

IUPAC1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C21H18Cl3F3N4O/c1-20(2,3)16-10-17(29-19(32)28-13-6-4-12(22)5-7-13)31(30-16)18-14(23)8-11(9-15(18)24)21(25,26)27/h4-10H,1-3H3,(H2,28,29,32)
InChIKeyXZLKYCWHZQUSFJ-UHFFFAOYSA-N
MW505.76 g/mol
LogP7.79
Rot. Bonds3

About 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 25210520) has the molecular formula C21H18Cl3F3N4O and a molecular weight of 505.76 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID25210520
Molecular FormulaC21H18Cl3F3N4O
Molecular Weight505.76 g/mol
Exact Mass504.05
IUPAC Name1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C21H18Cl3F3N4O/c1-20(2,3)16-10-17(29-19(32)28-13-6-4-12(22)5-7-13)31(30-16)18-14(23)8-11(9-15(18)24)21(25,26)27/h4-10H,1-3H3,(H2,28,29,32)
InChIKeyXZLKYCWHZQUSFJ-UHFFFAOYSA-N
XLogP7.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.76
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
1-(4-chlorophenyl)-3-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 162673772
1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 24968751
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
1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 11576089
1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 174482079
benzene;1-[3-tert-butyl-1-[3-(2-oxo-1,3-oxazolidine-3-carbonyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 143177007
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
CID 770901
1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea
CID 130424406
N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]propanamide
CID 46087757

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 25210520) is 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is XZLKYCWHZQUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3F3N4O/c1-20(2,3)16-10-17(29-19(32)28-13-6-4-12(22)5-7-13)31(30-16)18-14(23)8-11(9-15(18)24)21(25,26)27/h4-10H,1-3H3,(H2,28,29,32).
What are the key properties of 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 505.76 g/mol, XLogP of 7.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 25210520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).