1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

C21H20ClF3N4O2 — CID 162655833

IUPAC1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H20ClF3N4O2/c1-20(2,3)17-12-18(27-19(30)26-14-6-4-13(22)5-7-14)29(28-17)15-8-10-16(11-9-15)31-21(23,24)25/h4-12H,1-3H3,(H2,26,27,30)
InChIKeyAOVHSKWCYDWMDR-UHFFFAOYSA-N
MW452.86 g/mol
LogP6.37
Rot. Bonds4

About 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 162655833) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID162655833
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H20ClF3N4O2/c1-20(2,3)17-12-18(27-19(30)26-14-6-4-13(22)5-7-14)29(28-17)15-8-10-16(11-9-15)31-21(23,24)25/h4-12H,1-3H3,(H2,26,27,30)
InChIKeyAOVHSKWCYDWMDR-UHFFFAOYSA-N
XLogP6.37
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 162655833) is 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is AOVHSKWCYDWMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-20(2,3)17-12-18(27-19(30)26-14-6-4-13(22)5-7-14)29(28-17)15-8-10-16(11-9-15)31-21(23,24)25/h4-12H,1-3H3,(H2,26,27,30).
What are the key properties of 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 452.86 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 162655833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).