1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile

C18H14ClN7O2 — CID 134555058

IUPAC1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile
SMILESCn1cnc2c(C#N)nn(Cc3nc(CCc4ccc(Cl)cc4)no3)c2c1=O
InChIInChI=1S/C18H14ClN7O2/c1-25-10-21-16-13(8-20)23-26(17(16)18(25)27)9-15-22-14(24-28-15)7-4-11-2-5-12(19)6-3-11/h2-3,5-6,10H,4,7,9H2,1H3
InChIKeyCXQKCYMIGNQZOZ-UHFFFAOYSA-N
MW395.81 g/mol
LogP1.87
Rot. Bonds5

About 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile

1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile (PubChem CID 134555058) has the molecular formula C18H14ClN7O2 and a molecular weight of 395.81 g/mol. Its IUPAC name is 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile
PubChem CID134555058
Molecular FormulaC18H14ClN7O2
Molecular Weight395.81 g/mol
Exact Mass395.09
IUPAC Name1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile
SMILESCn1cnc2c(C#N)nn(Cc3nc(CCc4ccc(Cl)cc4)no3)c2c1=O
InChIInChI=1S/C18H14ClN7O2/c1-25-10-21-16-13(8-20)23-26(17(16)18(25)27)9-15-22-14(24-28-15)7-4-11-2-5-12(19)6-3-11/h2-3,5-6,10H,4,7,9H2,1H3
InChIKeyCXQKCYMIGNQZOZ-UHFFFAOYSA-N
XLogP1.87
TPSA115.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile?
The IUPAC name of 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile (CID 134555058) is 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile is Cn1cnc2c(C#N)nn(Cc3nc(CCc4ccc(Cl)cc4)no3)c2c1=O.
What is the InChIKey of 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile?
The InChIKey is CXQKCYMIGNQZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN7O2/c1-25-10-21-16-13(8-20)23-26(17(16)18(25)27)9-15-22-14(24-28-15)7-4-11-2-5-12(19)6-3-11/h2-3,5-6,10H,4,7,9H2,1H3.
What are the key properties of 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile?
1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile has a molecular weight of 395.81 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 134555058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).