6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one

C18H13F3N4OS — CID 122655885

IUPAC6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(-c3c(C4CCC4)nn4cnc(C(F)(F)F)cc34)cc2s1
InChIInChI=1S/C18H13F3N4OS/c19-18(20,21)14-7-12-15(10-4-5-11-13(6-10)27-17(26)23-11)16(9-2-1-3-9)24-25(12)8-22-14/h4-9H,1-3H2,(H,23,26)
InChIKeyBTNQVWNBGBKMQV-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.59
Rot. Bonds2

About 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one

6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 122655885) has the molecular formula C18H13F3N4OS and a molecular weight of 390.39 g/mol. Its IUPAC name is 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
PubChem CID122655885
Molecular FormulaC18H13F3N4OS
Molecular Weight390.39 g/mol
Exact Mass390.08
IUPAC Name6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(-c3c(C4CCC4)nn4cnc(C(F)(F)F)cc34)cc2s1
InChIInChI=1S/C18H13F3N4OS/c19-18(20,21)14-7-12-15(10-4-5-11-13(6-10)27-17(26)23-11)16(9-2-1-3-9)24-25(12)8-22-14/h4-9H,1-3H2,(H,23,26)
InChIKeyBTNQVWNBGBKMQV-UHFFFAOYSA-N
XLogP4.59
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one (CID 122655885) is 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(-c3c(C4CCC4)nn4cnc(C(F)(F)F)cc34)cc2s1.
What is the InChIKey of 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is BTNQVWNBGBKMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS/c19-18(20,21)14-7-12-15(10-4-5-11-13(6-10)27-17(26)23-11)16(9-2-1-3-9)24-25(12)8-22-14/h4-9H,1-3H2,(H,23,26).
What are the key properties of 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 390.39 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyclobutyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 122655885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).