6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H20F3N5OS — CID 138557252

IUPAC6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nnc(C2CCCCC2)s1
InChIInChI=1S/C22H20F3N5OS/c1-12-15(20-28-27-19(32-20)14-10-6-3-7-11-14)21(31)30-18(26-12)16(13-8-4-2-5-9-13)17(29-30)22(23,24)25/h2,4-5,8-9,14,29H,3,6-7,10-11H2,1H3
InChIKeyKAMSBJGRKRWPJC-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.58
Rot. Bonds3

About 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138557252) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138557252
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nnc(C2CCCCC2)s1
InChIInChI=1S/C22H20F3N5OS/c1-12-15(20-28-27-19(32-20)14-10-6-3-7-11-14)21(31)30-18(26-12)16(13-8-4-2-5-9-13)17(29-30)22(23,24)25/h2,4-5,8-9,14,29H,3,6-7,10-11H2,1H3
InChIKeyKAMSBJGRKRWPJC-UHFFFAOYSA-N
XLogP5.58
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138557252) is 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nnc(C2CCCCC2)s1.
What is the InChIKey of 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KAMSBJGRKRWPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c1-12-15(20-28-27-19(32-20)14-10-6-3-7-11-14)21(31)30-18(26-12)16(13-8-4-2-5-9-13)17(29-30)22(23,24)25/h2,4-5,8-9,14,29H,3,6-7,10-11H2,1H3.
What are the key properties of 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 459.50 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138557252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).