3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C23H29N3O2 — CID 57397278

IUPAC3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C3CC3)c(=O)c12
InChIInChI=1S/C23H29N3O2/c1-6-16(7-2)20-13-15(4)26-21(20)23(27)25(17-8-9-17)22(24-26)19-11-10-18(28-5)12-14(19)3/h10-13,16-17H,6-9H2,1-5H3
InChIKeyYAMJKMARHFCZSX-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.03
Rot. Bonds6

About 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 57397278) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID57397278
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C3CC3)c(=O)c12
InChIInChI=1S/C23H29N3O2/c1-6-16(7-2)20-13-15(4)26-21(20)23(27)25(17-8-9-17)22(24-26)19-11-10-18(28-5)12-14(19)3/h10-13,16-17H,6-9H2,1-5H3
InChIKeyYAMJKMARHFCZSX-UHFFFAOYSA-N
XLogP5.03
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 57397278) is 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3C)n(C3CC3)c(=O)c12.
What is the InChIKey of 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YAMJKMARHFCZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-6-16(7-2)20-13-15(4)26-21(20)23(27)25(17-8-9-17)22(24-26)19-11-10-18(28-5)12-14(19)3/h10-13,16-17H,6-9H2,1-5H3.
What are the key properties of 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 379.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 57397278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).