1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H15F3N6OS — CID 46701115

IUPAC1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn3ccsc3c2-c2ccncn2)c1
InChIInChI=1S/C23H15F3N6OS/c24-23(25,26)15-4-6-16(7-5-15)29-22(33)30-17-3-1-2-14(12-17)20-19(18-8-9-27-13-28-18)21-32(31-20)10-11-34-21/h1-13H,(H2,29,30,33)
InChIKeyCQHJOVGAJJYEID-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.18
Rot. Bonds4

About 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 46701115) has the molecular formula C23H15F3N6OS and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID46701115
Molecular FormulaC23H15F3N6OS
Molecular Weight480.48 g/mol
Exact Mass480.10
IUPAC Name1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn3ccsc3c2-c2ccncn2)c1
InChIInChI=1S/C23H15F3N6OS/c24-23(25,26)15-4-6-16(7-5-15)29-22(33)30-17-3-1-2-14(12-17)20-19(18-8-9-27-13-28-18)21-32(31-20)10-11-34-21/h1-13H,(H2,29,30,33)
InChIKeyCQHJOVGAJJYEID-UHFFFAOYSA-N
XLogP6.18
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 46701115) is 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn3ccsc3c2-c2ccncn2)c1.
What is the InChIKey of 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CQHJOVGAJJYEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6OS/c24-23(25,26)15-4-6-16(7-5-15)29-22(33)30-17-3-1-2-14(12-17)20-19(18-8-9-27-13-28-18)21-32(31-20)10-11-34-21/h1-13H,(H2,29,30,33).
What are the key properties of 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 480.48 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46701115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).