2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H24N6O3 — CID 137049807

IUPAC2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(=O)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C20H24N6O3/c1-3-5-17(27)14-7-10-24(11-8-14)19(29)15-12-21-26(13(15)2)20-22-18(28)16-6-4-9-25(16)23-20/h4,6,9,12,14H,3,5,7-8,10-11H2,1-2H3,(H,22,23,28)
InChIKeyYQSSRYKRZCNHEC-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049807) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049807
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(=O)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C20H24N6O3/c1-3-5-17(27)14-7-10-24(11-8-14)19(29)15-12-21-26(13(15)2)20-22-18(28)16-6-4-9-25(16)23-20/h4,6,9,12,14H,3,5,7-8,10-11H2,1-2H3,(H,22,23,28)
InChIKeyYQSSRYKRZCNHEC-UHFFFAOYSA-N
XLogP1.74
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049807) is 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CCCC(=O)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1.
What is the InChIKey of 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YQSSRYKRZCNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-3-5-17(27)14-7-10-24(11-8-14)19(29)15-12-21-26(13(15)2)20-22-18(28)16-6-4-9-25(16)23-20/h4,6,9,12,14H,3,5,7-8,10-11H2,1-2H3,(H,22,23,28).
What are the key properties of 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 396.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butanoylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).