2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C19H19F3N6O2 — CID 137049667

IUPAC2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2C3CCC2CC(C(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H19F3N6O2/c1-10-14(9-23-28(10)18-24-16(29)15-3-2-6-26(15)25-18)17(30)27-12-4-5-13(27)8-11(7-12)19(20,21)22/h2-3,6,9,11-13H,4-5,7-8H2,1H3,(H,24,25,29)
InChIKeyHBQUKQDRTABDGO-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.46
Rot. Bonds2

About 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049667) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049667
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2C3CCC2CC(C(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H19F3N6O2/c1-10-14(9-23-28(10)18-24-16(29)15-3-2-6-26(15)25-18)17(30)27-12-4-5-13(27)8-11(7-12)19(20,21)22/h2-3,6,9,11-13H,4-5,7-8H2,1H3,(H,24,25,29)
InChIKeyHBQUKQDRTABDGO-UHFFFAOYSA-N
XLogP2.46
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

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
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
2-[4-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049068
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]cyclopropane-1-carbonitrile
CID 137049072
2-[5-methyl-4-[4-(2,2,2-trifluoroethoxy)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049079

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049667) is 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-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-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2C3CCC2CC(C(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is HBQUKQDRTABDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-10-14(9-23-28(10)18-24-16(29)15-3-2-6-26(15)25-18)17(30)27-12-4-5-13(27)8-11(7-12)19(20,21)22/h2-3,6,9,11-13H,4-5,7-8H2,1H3,(H,24,25,29).
What are the key properties of 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 420.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).