1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

C21H19Cl2F3N4O — CID 24968751

IUPAC1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19Cl2F3N4O/c1-20(2,3)16-11-17(28-19(31)27-15-9-5-8-14(22)18(15)23)30(29-16)13-7-4-6-12(10-13)21(24,25)26/h4-11H,1-3H3,(H2,27,28,31)
InChIKeyASLUGIHVFGZDPU-UHFFFAOYSA-N
MW471.31 g/mol
LogP7.14
Rot. Bonds3

About 1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 24968751) has the molecular formula C21H19Cl2F3N4O and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID24968751
Molecular FormulaC21H19Cl2F3N4O
Molecular Weight471.31 g/mol
Exact Mass470.09
IUPAC Name1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19Cl2F3N4O/c1-20(2,3)16-11-17(28-19(31)27-15-9-5-8-14(22)18(15)23)30(29-16)13-7-4-6-12(10-13)21(24,25)26/h4-11H,1-3H3,(H2,27,28,31)
InChIKeyASLUGIHVFGZDPU-UHFFFAOYSA-N
XLogP7.14
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58851631
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 69295198
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 11720684
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2,3-dichlorobenzamide
CID 46088066
tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-carbamoyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67271598
tert-butyl (3S)-7-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67272458
3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid
CID 18449885
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520
1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 58851707
1-(2,3-dichlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4678007
N-[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 3918236
N-(2,3-dichlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199177

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (CID 24968751) is 1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is ASLUGIHVFGZDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O/c1-20(2,3)16-11-17(28-19(31)27-15-9-5-8-14(22)18(15)23)30(29-16)13-7-4-6-12(10-13)21(24,25)26/h4-11H,1-3H3,(H2,27,28,31).
What are the key properties of 1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 471.31 g/mol, XLogP of 7.14, 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-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 24968751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).