1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C10H7F3N6OS — CID 136559370

IUPAC1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(Cc3nnc(C(F)(F)F)s3)cnc21
InChIInChI=1S/C10H7F3N6OS/c1-18-7-5(2-15-18)8(20)19(4-14-7)3-6-16-17-9(21-6)10(11,12)13/h2,4H,3H2,1H3
InChIKeyYRPNJOSVGJIMIQ-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.05
Rot. Bonds2

About 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136559370) has the molecular formula C10H7F3N6OS and a molecular weight of 316.27 g/mol. Its IUPAC name is 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136559370
Molecular FormulaC10H7F3N6OS
Molecular Weight316.27 g/mol
Exact Mass316.04
IUPAC Name1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(Cc3nnc(C(F)(F)F)s3)cnc21
InChIInChI=1S/C10H7F3N6OS/c1-18-7-5(2-15-18)8(20)19(4-14-7)3-6-16-17-9(21-6)10(11,12)13/h2,4H,3H2,1H3
InChIKeyYRPNJOSVGJIMIQ-UHFFFAOYSA-N
XLogP1.05
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 136559370) is 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)n(Cc3nnc(C(F)(F)F)s3)cnc21.
What is the InChIKey of 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YRPNJOSVGJIMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N6OS/c1-18-7-5(2-15-18)8(20)19(4-14-7)3-6-16-17-9(21-6)10(11,12)13/h2,4H,3H2,1H3.
What are the key properties of 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 316.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136559370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).