1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile

C23H21N7O2 — CID 137049097

IUPAC1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H21N7O2/c1-16-18(14-25-30(16)22-26-20(31)19-8-5-11-29(19)27-22)21(32)28-12-9-23(15-24,10-13-28)17-6-3-2-4-7-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27,31)
InChIKeyQNNCJPUEYBYAKK-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.21
Rot. Bonds3

About 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 137049097) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 1-[5-methyl-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-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID137049097
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H21N7O2/c1-16-18(14-25-30(16)22-26-20(31)19-8-5-11-29(19)27-22)21(32)28-12-9-23(15-24,10-13-28)17-6-3-2-4-7-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27,31)
InChIKeyQNNCJPUEYBYAKK-UHFFFAOYSA-N
XLogP2.21
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.21
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-[5-methyl-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-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 137049097) is 1-[5-methyl-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-[5-methyl-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-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile is Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is QNNCJPUEYBYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-16-18(14-25-30(16)22-26-20(31)19-8-5-11-29(19)27-22)21(32)28-12-9-23(15-24,10-13-28)17-6-3-2-4-7-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,27,31).
What are the key properties of 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[5-methyl-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 427.47 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-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 137049097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).