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

C19H19F3N6O3 — CID 137049386

IUPAC2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC3CCC(C2)C3(O)C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H19F3N6O3/c1-10-13(7-23-28(10)17-24-15(29)14-3-2-6-27(14)25-17)16(30)26-8-11-4-5-12(9-26)18(11,31)19(20,21)22/h2-3,6-7,11-12,31H,4-5,8-9H2,1H3,(H,24,25,29)
InChIKeyRAKBPNXTYOBFAT-UHFFFAOYSA-N
MW436.39 g/mol
LogP1.29
Rot. Bonds2

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

2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049386) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049386
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC3CCC(C2)C3(O)C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H19F3N6O3/c1-10-13(7-23-28(10)17-24-15(29)14-3-2-6-27(14)25-17)16(30)26-8-11-4-5-12(9-26)18(11,31)19(20,21)22/h2-3,6-7,11-12,31H,4-5,8-9H2,1H3,(H,24,25,29)
InChIKeyRAKBPNXTYOBFAT-UHFFFAOYSA-N
XLogP1.29
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-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
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-(2-azaspiro[3.4]octane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049059
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
2-[4-(4-cyclopropyl-4-hydroxypiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049098
2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049101
2-[5-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049104
2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
CID 137049190

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049386) is 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CC3CCC(C2)C3(O)C(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RAKBPNXTYOBFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-10-13(7-23-28(10)17-24-15(29)14-3-2-6-27(14)25-17)16(30)26-8-11-4-5-12(9-26)18(11,31)19(20,21)22/h2-3,6-7,11-12,31H,4-5,8-9H2,1H3,(H,24,25,29).
What are the key properties of 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 436.39 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-hydroxy-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).