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

C19H21N7O2 — CID 137049361

IUPAC2-methyl-2-[1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
SMILESCC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C19H21N7O2/c1-19(2,12-20)14-5-8-24(9-6-14)17(28)13-10-21-26(11-13)18-22-16(27)15-4-3-7-25(15)23-18/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3,(H,22,23,27)
InChIKeyCBZOSTCHPNRNCJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.61
Rot. Bonds3

About 2-methyl-2-[1-[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-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile (PubChem CID 137049361) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-methyl-2-[1-[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-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
PubChem CID137049361
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name2-methyl-2-[1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
SMILESCC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C19H21N7O2/c1-19(2,12-20)14-5-8-24(9-6-14)17(28)13-10-21-26(11-13)18-22-16(27)15-4-3-7-25(15)23-18/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3,(H,22,23,27)
InChIKeyCBZOSTCHPNRNCJ-UHFFFAOYSA-N
XLogP1.61
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[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-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile (CID 137049361) is 2-methyl-2-[1-[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-[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-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile is CC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2)CC1.
What is the InChIKey of 2-methyl-2-[1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile?
The InChIKey is CBZOSTCHPNRNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-19(2,12-20)14-5-8-24(9-6-14)17(28)13-10-21-26(11-13)18-22-16(27)15-4-3-7-25(15)23-18/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3,(H,22,23,27).
What are the key properties of 2-methyl-2-[1-[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-[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 379.42 g/mol, XLogP of 1.61, 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-[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 137049361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).