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

C20H11F3N4OS — CID 122655954

IUPAC6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(-c3c(-c4ccccc4)nn4cnc(C(F)(F)F)cc34)cc2s1
InChIInChI=1S/C20H11F3N4OS/c21-20(22,23)16-9-14-17(12-6-7-13-15(8-12)29-19(28)25-13)18(26-27(14)10-24-16)11-4-2-1-3-5-11/h1-10H,(H,25,28)
InChIKeyICOFFICAHOREQR-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.99
Rot. Bonds2

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

6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one (PubChem CID 122655954) has the molecular formula C20H11F3N4OS and a molecular weight of 412.40 g/mol. Its IUPAC name is 6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
PubChem CID122655954
Molecular FormulaC20H11F3N4OS
Molecular Weight412.40 g/mol
Exact Mass412.06
IUPAC Name6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(-c3c(-c4ccccc4)nn4cnc(C(F)(F)F)cc34)cc2s1
InChIInChI=1S/C20H11F3N4OS/c21-20(22,23)16-9-14-17(12-6-7-13-15(8-12)29-19(28)25-13)18(26-27(14)10-24-16)11-4-2-1-3-5-11/h1-10H,(H,25,28)
InChIKeyICOFFICAHOREQR-UHFFFAOYSA-N
XLogP4.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one (CID 122655954) is 6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(-c3c(-c4ccccc4)nn4cnc(C(F)(F)F)cc34)cc2s1.
What is the InChIKey of 6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
The InChIKey is ICOFFICAHOREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4OS/c21-20(22,23)16-9-14-17(12-6-7-13-15(8-12)29-19(28)25-13)18(26-27(14)10-24-16)11-4-2-1-3-5-11/h1-10H,(H,25,28).
What are the key properties of 6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one?
6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one has a molecular weight of 412.40 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-c]pyrimidin-3-yl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 122655954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).