6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one

C21H18ClFN4OS — CID 20937430

IUPAC6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCn1cc2nc(SCc3ccccc3F)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIInChI=1S/C21H18ClFN4OS/c1-2-26-12-18-19(25-26)20(28)27(11-14-7-9-16(22)10-8-14)21(24-18)29-13-15-5-3-4-6-17(15)23/h3-10,12H,2,11,13H2,1H3
InChIKeyAPKJWTQOJZJERI-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.75
Rot. Bonds6

About 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one

6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 20937430) has the molecular formula C21H18ClFN4OS and a molecular weight of 428.92 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID20937430
Molecular FormulaC21H18ClFN4OS
Molecular Weight428.92 g/mol
Exact Mass428.09
IUPAC Name6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCn1cc2nc(SCc3ccccc3F)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIInChI=1S/C21H18ClFN4OS/c1-2-26-12-18-19(25-26)20(28)27(11-14-7-9-16(22)10-8-14)21(24-18)29-13-15-5-3-4-6-17(15)23/h3-10,12H,2,11,13H2,1H3
InChIKeyAPKJWTQOJZJERI-UHFFFAOYSA-N
XLogP4.75
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
CID 20937431
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937419
1-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050362
N-[(2-chlorophenyl)methyl]-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937376
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 15988557
2-[(2-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
CID 22518341
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 15988555
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 20937459
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20937381
N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 22424342
2-(6-benzyl-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 50789803
3-chloro-6-[(2-fluorophenyl)methyl]pyrazolo[4,3-d]triazin-4-one;hydrochloride
CID 168911128

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one (CID 20937430) is 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one is CCn1cc2nc(SCc3ccccc3F)n(Cc3ccc(Cl)cc3)c(=O)c2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is APKJWTQOJZJERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4OS/c1-2-26-12-18-19(25-26)20(28)27(11-14-7-9-16(22)10-8-14)21(24-18)29-13-15-5-3-4-6-17(15)23/h3-10,12H,2,11,13H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one?
6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 428.92 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 20937430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).