2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline

C52H47Cl3N12O2 — CID 158043980

About 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline

2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline (PubChem CID 158043980) has the molecular formula C52H47Cl3N12O2 and a molecular weight of 978.39 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline
• PubChem CID: 158043980
• Molecular Formula: C52H47Cl3N12O2
• Molecular Weight: 978.39 g/mol
• Exact Mass: 976.30
• IUPAC Name: 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline
• SMILES: CC(C)(C(=O)Cl)c1ccc(Cl)cc1.Cn1cc(-c2cc3c(-c4ccc(N)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1
• InChI: InChI=1S/C26H23ClN6O.C16H14N6.C10H10Cl2O/c1-26(2,20-6-8-21(27)9-7-20)25(34)31-22-10-4-17(5-11-22)24-23-12-18(15-33(23)30-16-28-24)19-13-29-32(3)14-19;1-21-8-13(7-19-21)12-6-15-16(18-10-20-22(15)9-12)11-2-4-14(17)5-3-11;1-10(2,9(12)13)7-3-5-8(11)6-4-7/h4-16H,1-3H3,(H,31,34);2-10H,17H2,1H3;3-6H,1-2H3
• InChIKey: FIRLNHRWJSBAIF-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 168.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.39
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?

The IUPAC name of 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline (CID 158043980) is 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline.

What is the SMILES notation for 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?

The canonical SMILES for 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline is CC(C)(C(=O)Cl)c1ccc(Cl)cc1.Cn1cc(-c2cc3c(-c4ccc(N)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)C(C)(C)c5ccc(Cl)cc5)cc4)ncnn3c2)cn1.

What is the InChIKey of 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?

The InChIKey is FIRLNHRWJSBAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O.C16H14N6.C10H10Cl2O/c1-26(2,20-6-8-21(27)9-7-20)25(34)31-22-10-4-17(5-11-22)24-23-12-18(15-33(23)30-16-28-24)19-13-29-32(3)14-19;1-21-8-13(7-19-21)12-6-15-16(18-10-20-22(15)9-12)11-2-4-14(17)5-3-11;1-10(2,9(12)13)7-3-5-8(11)6-4-7/h4-16H,1-3H3,(H,31,34);2-10H,17H2,1H3;3-6H,1-2H3.

What are the key properties of 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?

2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline has a molecular weight of 978.39 g/mol, XLogP of 11.13, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-methyl-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propanamide;2-(4-chlorophenyl)-2-methylpropanoyl chloride;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline is sourced from PubChem (CID 158043980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).