2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C21H19F3N6O5 — CID 31201796

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H19F3N6O5/c1-27-17-16(18(31)28(2)20(27)33)29(11-25-17)7-8-35-19(32)15-14(34-3)10-30(26-15)13-6-4-5-12(9-13)21(22,23)24/h4-6,9-11H,7-8H2,1-3H3
InChIKeyGVADDLRYFTUZHN-UHFFFAOYSA-N
MW492.41 g/mol
LogP1.50
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 31201796) has the molecular formula C21H19F3N6O5 and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID31201796
Molecular FormulaC21H19F3N6O5
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H19F3N6O5/c1-27-17-16(18(31)28(2)20(27)33)29(11-25-17)7-8-35-19(32)15-14(34-3)10-30(26-15)13-6-4-5-12(9-13)21(22,23)24/h4-6,9-11H,7-8H2,1-3H3
InChIKeyGVADDLRYFTUZHN-UHFFFAOYSA-N
XLogP1.50
TPSA115.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 31201796) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is GVADDLRYFTUZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O5/c1-27-17-16(18(31)28(2)20(27)33)29(11-25-17)7-8-35-19(32)15-14(34-3)10-30(26-15)13-6-4-5-12(9-13)21(22,23)24/h4-6,9-11H,7-8H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 492.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 31201796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).