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

C19H21F3N6O3 — CID 137049325

IUPAC2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(C)(O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H21F3N6O3/c1-11-13(10-23-28(11)17-24-15(29)14-4-3-7-27(14)25-17)16(30)26-8-5-12(6-9-26)18(2,31)19(20,21)22/h3-4,7,10,12,31H,5-6,8-9H2,1-2H3,(H,24,25,29)
InChIKeyCNYGQWRJIVBBBN-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.68
Rot. Bonds3

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

2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049325) has the molecular formula C19H21F3N6O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049325
Molecular FormulaC19H21F3N6O3
Molecular Weight438.41 g/mol
Exact Mass438.16
IUPAC Name2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(C)(O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C19H21F3N6O3/c1-11-13(10-23-28(11)17-24-15(29)14-4-3-7-27(14)25-17)16(30)26-8-5-12(6-9-26)18(2,31)19(20,21)22/h3-4,7,10,12,31H,5-6,8-9H2,1-2H3,(H,24,25,29)
InChIKeyCNYGQWRJIVBBBN-UHFFFAOYSA-N
XLogP1.68
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-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
N-[2-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-(trifluoromethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 165129691
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-[4-(1,1,1-trifluoro-2-hydroxypropan-2-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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049325) is 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-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-(1,1,1-trifluoro-2-hydroxypropan-2-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-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(C(C)(O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CNYGQWRJIVBBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3/c1-11-13(10-23-28(11)17-24-15(29)14-4-3-7-27(14)25-17)16(30)26-8-5-12(6-9-26)18(2,31)19(20,21)22/h3-4,7,10,12,31H,5-6,8-9H2,1-2H3,(H,24,25,29).
What are the key properties of 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 438.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).