2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C17H18F3N7O2 — CID 137049671

IUPAC2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H18F3N7O2/c1-11-12(15(29)25-7-5-24(6-8-25)10-17(18,19)20)9-27(22-11)16-21-14(28)13-3-2-4-26(13)23-16/h2-4,9H,5-8,10H2,1H3,(H,21,23,28)
InChIKeyHEDOXHZJJVYHFH-UHFFFAOYSA-N
MW409.37 g/mol
LogP0.84
Rot. Bonds3

About 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049671) has the molecular formula C17H18F3N7O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049671
Molecular FormulaC17H18F3N7O2
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC Name2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H18F3N7O2/c1-11-12(15(29)25-7-5-24(6-8-25)10-17(18,19)20)9-27(22-11)16-21-14(28)13-3-2-4-26(13)23-16/h2-4,9H,5-8,10H2,1H3,(H,21,23,28)
InChIKeyHEDOXHZJJVYHFH-UHFFFAOYSA-N
XLogP0.84
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
CID 137049058
CID 137049058
4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]pyrazole-5-carboxamide
CID 165415136
N-[5-(2,2-dimethylpropanoyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-3-carboxamide
CID 9974591
4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile
CID 137049021
tert-butyl 2-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137049022
2-[4-(6-azaspiro[2.5]octane-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049031
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049057
2-[4-(2-azaspiro[3.4]octane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049059
tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate
CID 137049065
2-[4-(5-azaspiro[2.5]octane-5-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049066
2-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049067

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049671) is 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is HEDOXHZJJVYHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O2/c1-11-12(15(29)25-7-5-24(6-8-25)10-17(18,19)20)9-27(22-11)16-21-14(28)13-3-2-4-26(13)23-16/h2-4,9H,5-8,10H2,1H3,(H,21,23,28).
What are the key properties of 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 409.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).