[1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate

C21H20F3N3O3 — CID 59961840

IUPAC[1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCc1nn(C)c(OC(=O)C(F)(F)F)c1C(=O)c1ccc(C)c2c(C)nc(C)c(C)c12
InChIInChI=1S/C21H20F3N3O3/c1-9-7-8-14(16-10(2)11(3)25-12(4)15(9)16)18(28)17-13(5)26-27(6)19(17)30-20(29)21(22,23)24/h7-8H,1-6H3
InChIKeyBWYSPHQBBLZOLQ-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.21
Rot. Bonds3

About [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate

[1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 59961840) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID59961840
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCc1nn(C)c(OC(=O)C(F)(F)F)c1C(=O)c1ccc(C)c2c(C)nc(C)c(C)c12
InChIInChI=1S/C21H20F3N3O3/c1-9-7-8-14(16-10(2)11(3)25-12(4)15(9)16)18(28)17-13(5)26-27(6)19(17)30-20(29)21(22,23)24/h7-8H,1-6H3
InChIKeyBWYSPHQBBLZOLQ-UHFFFAOYSA-N
XLogP4.21
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate (CID 59961840) is [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate is Cc1nn(C)c(OC(=O)C(F)(F)F)c1C(=O)c1ccc(C)c2c(C)nc(C)c(C)c12.
What is the InChIKey of [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is BWYSPHQBBLZOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-9-7-8-14(16-10(2)11(3)25-12(4)15(9)16)18(28)17-13(5)26-27(6)19(17)30-20(29)21(22,23)24/h7-8H,1-6H3.
What are the key properties of [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate?
[1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 419.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-(1,3,4,8-tetramethylisoquinoline-5-carbonyl)pyrazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 59961840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).