4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one

C12H8ClF3N4OS — CID 118594686

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(F)(F)F)cc2n1Cc1cnc(Cl)s1
InChIInChI=1S/C12H8ClF3N4OS/c1-6-2-10(21)20-9(3-8(18-20)12(14,15)16)19(6)5-7-4-17-11(13)22-7/h2-4H,5H2,1H3
InChIKeyGYTNMHNLIDIKAA-UHFFFAOYSA-N
MW348.74 g/mol
LogP2.98
Rot. Bonds2

About 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one

4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594686) has the molecular formula C12H8ClF3N4OS and a molecular weight of 348.74 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118594686
Molecular FormulaC12H8ClF3N4OS
Molecular Weight348.74 g/mol
Exact Mass348.01
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(F)(F)F)cc2n1Cc1cnc(Cl)s1
InChIInChI=1S/C12H8ClF3N4OS/c1-6-2-10(21)20-9(3-8(18-20)12(14,15)16)19(6)5-7-4-17-11(13)22-7/h2-4H,5H2,1H3
InChIKeyGYTNMHNLIDIKAA-UHFFFAOYSA-N
XLogP2.98
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one (CID 118594686) is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(C(F)(F)F)cc2n1Cc1cnc(Cl)s1.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GYTNMHNLIDIKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4OS/c1-6-2-10(21)20-9(3-8(18-20)12(14,15)16)19(6)5-7-4-17-11(13)22-7/h2-4H,5H2,1H3.
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one?
4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 348.74 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).