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

C22H26ClN3O2 — CID 25115057

IUPAC2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(C3CC3)c(=O)c12
InChIInChI=1S/C22H26ClN3O2/c1-5-14(6-2)18-11-13(3)26-20(18)22(27)25(15-7-8-15)21(24-26)17-10-9-16(28-4)12-19(17)23/h9-12,14-15H,5-8H2,1-4H3
InChIKeyGPJNGJZSILUNFL-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.37
Rot. Bonds6

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

2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 25115057) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID25115057
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(C3CC3)c(=O)c12
InChIInChI=1S/C22H26ClN3O2/c1-5-14(6-2)18-11-13(3)26-20(18)22(27)25(15-7-8-15)21(24-26)17-10-9-16(28-4)12-19(17)23/h9-12,14-15H,5-8H2,1-4H3
InChIKeyGPJNGJZSILUNFL-UHFFFAOYSA-N
XLogP5.37
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57390212
2-(2-Chloro-4-methoxyphenyl)-3-ethyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57395433
2-(4-Methoxy-2-methylphenyl)-7-methyl-3-(2-methylpropyl)-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57390211
3-Ethyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57392001
2-(4-Methoxy-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57393711
2-(6-Methoxy-2-methyl-3-pyridinyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57393713
2-(2-Chloro-4-methoxyphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57397276
2-(4-Methoxy-2-methylphenyl)-7-methyl-5-pentan-3-yl-3-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57397277
3-Cyclopropyl-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57397278
2-(2-chloro-4-methoxyphenyl)-5-(1-ethylpropyl)-3-(2-hydroxyethyl)-7-methylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 57398970
3-(Cyclopropylmethyl)-2-(4-methoxy-2-methylphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57398971
2-(4-Methoxy-2,6-dimethylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57398972

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 25115057) is 2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3Cl)n(C3CC3)c(=O)c12.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GPJNGJZSILUNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-5-14(6-2)18-11-13(3)26-20(18)22(27)25(15-7-8-15)21(24-26)17-10-9-16(28-4)12-19(17)23/h9-12,14-15H,5-8H2,1-4H3.
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 399.92 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)-3-cyclopropyl-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 25115057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).