1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile

C22H19N7O2 — CID 137049236

IUPAC1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C22H19N7O2/c23-15-22(17-5-2-1-3-6-17)8-11-27(12-9-22)20(31)16-13-24-29(14-16)21-25-19(30)18-7-4-10-28(18)26-21/h1-7,10,13-14H,8-9,11-12H2,(H,25,26,30)
InChIKeyGKPQYVIFPQPUJP-UHFFFAOYSA-N
MW413.44 g/mol
LogP1.91
Rot. Bonds3

About 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 137049236) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID137049236
Molecular FormulaC22H19N7O2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2)CC1
InChIInChI=1S/C22H19N7O2/c23-15-22(17-5-2-1-3-6-17)8-11-27(12-9-22)20(31)16-13-24-29(14-16)21-25-19(30)18-7-4-10-28(18)26-21/h1-7,10,13-14H,8-9,11-12H2,(H,25,26,30)
InChIKeyGKPQYVIFPQPUJP-UHFFFAOYSA-N
XLogP1.91
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 137049058
CID 137049058
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(3-tert-butylpyrazol-1-yl)pyridine-3-carboxamide
CID 66720071
1-[4-oxo-5-[(4-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 156021163
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-3-yl)amino]pyrazole-4-carboxamide
CID 90367212
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 137049236) is 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2)CC1.
What is the InChIKey of 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is GKPQYVIFPQPUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2/c23-15-22(17-5-2-1-3-6-17)8-11-27(12-9-22)20(31)16-13-24-29(14-16)21-25-19(30)18-7-4-10-28(18)26-21/h1-7,10,13-14H,8-9,11-12H2,(H,25,26,30).
What are the key properties of 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 413.44 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 137049236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).