1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one

C17H22N8O — CID 53317730

IUPAC1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1
InChIInChI=1S/C17H22N8O/c1-3-15(26)23-7-9-24(10-8-23)17-19-16(13-5-4-6-25(13)22-17)18-14-11-12(2)20-21-14/h4-6,11H,3,7-10H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyNWZRTRKZGVMZIZ-UHFFFAOYSA-N
MW354.42 g/mol
LogP1.56
Rot. Bonds4

About 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one

1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 53317730) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID53317730
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1
InChIInChI=1S/C17H22N8O/c1-3-15(26)23-7-9-24(10-8-23)17-19-16(13-5-4-6-25(13)22-17)18-14-11-12(2)20-21-14/h4-6,11H,3,7-10H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyNWZRTRKZGVMZIZ-UHFFFAOYSA-N
XLogP1.56
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one (CID 53317730) is 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(Nc3cc(C)[nH]n3)c3cccn3n2)CC1.
What is the InChIKey of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is NWZRTRKZGVMZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O/c1-3-15(26)23-7-9-24(10-8-23)17-19-16(13-5-4-6-25(13)22-17)18-14-11-12(2)20-21-14/h4-6,11H,3,7-10H2,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 354.42 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 53317730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).