8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione

C21H17ClN8O3 — CID 22266756

IUPAC8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1
InChIInChI=1S/C21H17ClN8O3/c22-14-5-3-12(4-6-14)19-24-15(28-33-19)10-29-9-13(7-23-29)17-25-16-18(26-17)27-21(32)30(20(16)31)8-11-1-2-11/h3-7,9,11H,1-2,8,10H2,(H,25,26)(H,27,32)
InChIKeyFWCSLQNJBDINJZ-UHFFFAOYSA-N
MW464.87 g/mol
LogP2.44
Rot. Bonds6

About 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione

8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione (PubChem CID 22266756) has the molecular formula C21H17ClN8O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione
PubChem CID22266756
Molecular FormulaC21H17ClN8O3
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Name8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1
InChIInChI=1S/C21H17ClN8O3/c22-14-5-3-12(4-6-14)19-24-15(28-33-19)10-29-9-13(7-23-29)17-25-16-18(26-17)27-21(32)30(20(16)31)8-11-1-2-11/h3-7,9,11H,1-2,8,10H2,(H,25,26)(H,27,32)
InChIKeyFWCSLQNJBDINJZ-UHFFFAOYSA-N
XLogP2.44
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione (CID 22266756) is 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1.
What is the InChIKey of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is FWCSLQNJBDINJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8O3/c22-14-5-3-12(4-6-14)19-24-15(28-33-19)10-29-9-13(7-23-29)17-25-16-18(26-17)27-21(32)30(20(16)31)8-11-1-2-11/h3-7,9,11H,1-2,8,10H2,(H,25,26)(H,27,32).
What are the key properties of 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione?
8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 464.87 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-1-(cyclopropylmethyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 22266756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).