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

C20H18N8O3 — CID 137049604

IUPAC2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(c3nc(C#N)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H18N8O3/c1-12-15(10-22-28(12)20-24-17(29)16-3-2-6-27(16)25-20)19(30)26-7-4-13(5-8-26)18-23-14(9-21)11-31-18/h2-3,6,10-11,13H,4-5,7-8H2,1H3,(H,24,25,29)
InChIKeyMHDYAPNKMGPFNA-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.40
Rot. Bonds3

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

2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 137049604) has the molecular formula C20H18N8O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile
PubChem CID137049604
Molecular FormulaC20H18N8O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(c3nc(C#N)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H18N8O3/c1-12-15(10-22-28(12)20-24-17(29)16-3-2-6-27(16)25-20)19(30)26-7-4-13(5-8-26)18-23-14(9-21)11-31-18/h2-3,6,10-11,13H,4-5,7-8H2,1H3,(H,24,25,29)
InChIKeyMHDYAPNKMGPFNA-UHFFFAOYSA-N
XLogP1.40
TPSA138.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile
CID 137049651
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-2-carbonitrile
CID 137049857
2-[5-methyl-4-[4-(4-phenyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049587
2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049611
2-[5-Methyl-4-[4-(4-phenyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049654
2-[5-methyl-4-(3-morpholin-4-ylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049707
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile
CID 161574311
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxamide
CID 87043692

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile (CID 137049604) is 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile is Cc1c(C(=O)N2CCC(c3nc(C#N)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is MHDYAPNKMGPFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O3/c1-12-15(10-22-28(12)20-24-17(29)16-3-2-6-27(16)25-20)19(30)26-7-4-13(5-8-26)18-23-14(9-21)11-31-18/h2-3,6,10-11,13H,4-5,7-8H2,1H3,(H,24,25,29).
What are the key properties of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile?
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 418.42 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 137049604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).