3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H20N4O3S — CID 46973866

IUPAC3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C)[nH]n3c(=O)cc(CSc4ccccn4)nc23)cc1OC
InChIInChI=1S/C21H20N4O3S/c1-13-20(14-7-8-16(27-2)17(10-14)28-3)21-23-15(11-19(26)25(21)24-13)12-29-18-6-4-5-9-22-18/h4-11,24H,12H2,1-3H3
InChIKeyHLLODMAOAMHQNG-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.70
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46973866) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46973866
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C)[nH]n3c(=O)cc(CSc4ccccn4)nc23)cc1OC
InChIInChI=1S/C21H20N4O3S/c1-13-20(14-7-8-16(27-2)17(10-14)28-3)21-23-15(11-19(26)25(21)24-13)12-29-18-6-4-5-9-22-18/h4-11,24H,12H2,1-3H3
InChIKeyHLLODMAOAMHQNG-UHFFFAOYSA-N
XLogP3.70
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6867617
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6884666
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6884719
N1-(3,4-dimethoxyphenethyl)-2-phenyl-2-(2-pyridylthio)acetamide
CID 433517
N'-{(E)-[3-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-(pyridin-2-ylsulfanyl)propanehydrazide
CID 20846830
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyridin-2-ylsulfanyl)acetamide
CID 6486916
N'-[(1E)-(3,4-diethoxyphenyl)methylene]-2-(pyridin-2-ylthio)propanohydrazide
CID 20846817
N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylidene]-2-(pyridin-2-ylsulfanyl)propanehydrazide
CID 20846831
N'-{(E)-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methylidene}-2-(pyridin-2-ylsulfanyl)propanehydrazide
CID 20846832
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925351
5-(1,3-benzodioxol-5-yl)-2-ethyl-3-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925482
5-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925588

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46973866) is 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(C)[nH]n3c(=O)cc(CSc4ccccn4)nc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HLLODMAOAMHQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-20(14-7-8-16(27-2)17(10-14)28-3)21-23-15(11-19(26)25(21)24-13)12-29-18-6-4-5-9-22-18/h4-11,24H,12H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 408.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-methyl-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46973866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).