3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

C23H19FN6O2S — CID 16882668

IUPAC3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cccc2sc(NC(=O)CCn3c(C)nc4c(cnn4-c4ccc(F)cc4)c3=O)nc12
InChIInChI=1S/C23H19FN6O2S/c1-13-4-3-5-18-20(13)28-23(33-18)27-19(31)10-11-29-14(2)26-21-17(22(29)32)12-25-30(21)16-8-6-15(24)7-9-16/h3-9,12H,10-11H2,1-2H3,(H,27,28,31)
InChIKeyBIWWPAIVZSMBAB-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.98
Rot. Bonds5

About 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 16882668) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID16882668
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cccc2sc(NC(=O)CCn3c(C)nc4c(cnn4-c4ccc(F)cc4)c3=O)nc12
InChIInChI=1S/C23H19FN6O2S/c1-13-4-3-5-18-20(13)28-23(33-18)27-19(31)10-11-29-14(2)26-21-17(22(29)32)12-25-30(21)16-8-6-15(24)7-9-16/h3-9,12H,10-11H2,1-2H3,(H,27,28,31)
InChIKeyBIWWPAIVZSMBAB-UHFFFAOYSA-N
XLogP3.98
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dimethylphenyl)-3-[6-methyl-1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16883026
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-methylphenyl)propanamide
CID 16882588
N-(3,4-dimethylphenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882635
N-(2,5-dimethylphenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882634
N-(2,5-difluorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882629
N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882676
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16882602
N-(3,4-difluorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882628
N-benzyl-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882556
N-(2,5-dichlorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882626
3-[6-methyl-1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylphenyl)propanamide
CID 16882977
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 16882592

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (CID 16882668) is 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1cccc2sc(NC(=O)CCn3c(C)nc4c(cnn4-c4ccc(F)cc4)c3=O)nc12.
What is the InChIKey of 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is BIWWPAIVZSMBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-13-4-3-5-18-20(13)28-23(33-18)27-19(31)10-11-29-14(2)26-21-17(22(29)32)12-25-30(21)16-8-6-15(24)7-9-16/h3-9,12H,10-11H2,1-2H3,(H,27,28,31).
What are the key properties of 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 462.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16882668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).