2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile

C20H23N7O2 — CID 137049190

IUPAC2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
SMILESCc1c(C(=O)N2CCC(C(C)(C)C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H23N7O2/c1-13-15(18(29)25-9-6-14(7-10-25)20(2,3)12-21)11-22-27(13)19-23-17(28)16-5-4-8-26(16)24-19/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,23,24,28)
InChIKeySEJLWSYAQGAMTF-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.92
Rot. Bonds3

About 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile

2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile (PubChem CID 137049190) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
PubChem CID137049190
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
SMILESCc1c(C(=O)N2CCC(C(C)(C)C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H23N7O2/c1-13-15(18(29)25-9-6-14(7-10-25)20(2,3)12-21)11-22-27(13)19-23-17(28)16-5-4-8-26(16)24-19/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,23,24,28)
InChIKeySEJLWSYAQGAMTF-UHFFFAOYSA-N
XLogP1.92
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile (CID 137049190) is 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile is Cc1c(C(=O)N2CCC(C(C)(C)C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile?
The InChIKey is SEJLWSYAQGAMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-13-15(18(29)25-9-6-14(7-10-25)20(2,3)12-21)11-22-27(13)19-23-17(28)16-5-4-8-26(16)24-19/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,23,24,28).
What are the key properties of 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile?
2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile has a molecular weight of 393.45 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile is sourced from PubChem (CID 137049190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).