2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C19H17F3N8O3 — CID 137049708

IUPAC2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3noc(C(F)(F)F)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H17F3N8O3/c1-10-12(9-23-30(10)18-25-15(31)13-3-2-6-29(13)26-18)16(32)28-7-4-11(5-8-28)14-24-17(33-27-14)19(20,21)22/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,25,26,31)
InChIKeyZOEJOYYWLOWEJZ-UHFFFAOYSA-N
MW462.39 g/mol
LogP1.94
Rot. Bonds3

About 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049708) has the molecular formula C19H17F3N8O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049708
Molecular FormulaC19H17F3N8O3
Molecular Weight462.39 g/mol
Exact Mass462.14
IUPAC Name2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3noc(C(F)(F)F)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H17F3N8O3/c1-10-12(9-23-30(10)18-25-15(31)13-3-2-6-29(13)26-18)16(32)28-7-4-11(5-8-28)14-24-17(33-27-14)19(20,21)22/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,25,26,31)
InChIKeyZOEJOYYWLOWEJZ-UHFFFAOYSA-N
XLogP1.94
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
CID 71538978
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-(3-fluoroazetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 57377850
4-(3-fluoro-azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-isopropyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57378066
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 57378391
4-(3-fluoro-azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666028
2-methyl-4-(pyrrolidine-1-carbonyl)-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666029
1-methyl-3-(trifluoromethyl)-N-[(1S)-1-{3-[2-(trifluoromethyl)pyridin-4-yl]-1,2,4-oxadiazol-5-yl}ethyl]-1H-pyrazole-5-carboxamide
CID 155272065
CID 137049058
CID 137049058
4-N,4-N,1-trimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 165415043
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377849
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57378287
N-methyl-7-oxo-6-prop-2-enyl-N-[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 121338332

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049708) is 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(c3noc(C(F)(F)F)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZOEJOYYWLOWEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8O3/c1-10-12(9-23-30(10)18-25-15(31)13-3-2-6-29(13)26-18)16(32)28-7-4-11(5-8-28)14-24-17(33-27-14)19(20,21)22/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,25,26,31).
What are the key properties of 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 462.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).