1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C20H21ClF3N7O3 — CID 58478284

IUPAC1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCc3nc(Cn4ccc(C(F)(F)F)n4)no3)c1=O)CC(Cl)=N2
InChIInChI=1S/C20H21ClF3N7O3/c1-2-3-7-30-17-12(10-14(21)25-17)18(32)31(19(30)33)8-4-5-16-26-15(28-34-16)11-29-9-6-13(27-29)20(22,23)24/h6,9H,2-5,7-8,10-11H2,1H3
InChIKeyUXCQBVZSLMUZSD-UHFFFAOYSA-N
MW499.88 g/mol
LogP2.91
Rot. Bonds9

About 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478284) has the molecular formula C20H21ClF3N7O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478284
Molecular FormulaC20H21ClF3N7O3
Molecular Weight499.88 g/mol
Exact Mass499.13
IUPAC Name1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCc3nc(Cn4ccc(C(F)(F)F)n4)no3)c1=O)CC(Cl)=N2
InChIInChI=1S/C20H21ClF3N7O3/c1-2-3-7-30-17-12(10-14(21)25-17)18(32)31(19(30)33)8-4-5-16-26-15(28-34-16)11-29-9-6-13(27-29)20(22,23)24/h6,9H,2-5,7-8,10-11H2,1H3
InChIKeyUXCQBVZSLMUZSD-UHFFFAOYSA-N
XLogP2.91
TPSA113.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.88
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-butyl-6-chloro-3-[3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478058
1-butyl-6-chloro-3-[3-[3-[(2,4,6-trifluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478047
1-butyl-6-chloro-3-[3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478314
3-[4-(3-benzyl-1,2,4-oxadiazol-5-yl)butyl]-1-butyl-6-chloro-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478066
3-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-6-chloro-1-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478159
1-butyl-6-chloro-3-[4-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478222
1-butyl-6-chloro-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478185
1-butyl-6-chloro-3-[4-[5-(2-fluoro-6-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478344
1-butyl-6-chloro-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478228
1-butyl-6-chloro-3-[3-[5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478113
6-chloro-1-pentyl-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478090
5-(1-butyl-6-chloro-2,4-dioxo-5H-pyrrolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 58478134

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478284) is 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCc3nc(Cn4ccc(C(F)(F)F)n4)no3)c1=O)CC(Cl)=N2.
What is the InChIKey of 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is UXCQBVZSLMUZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N7O3/c1-2-3-7-30-17-12(10-14(21)25-17)18(32)31(19(30)33)8-4-5-16-26-15(28-34-16)11-29-9-6-13(27-29)20(22,23)24/h6,9H,2-5,7-8,10-11H2,1H3.
What are the key properties of 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 499.88 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-chloro-3-[3-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).