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

C21H20N8O2 — CID 137049651

IUPAC1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile
SMILESCc1c(C(=O)N2CCC(n3ccc(C#N)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20N8O2/c1-14-17(12-23-29(14)21-24-19(30)18-3-2-7-28(18)25-21)20(31)26-9-5-16(6-10-26)27-8-4-15(11-22)13-27/h2-4,7-8,12-13,16H,5-6,9-10H2,1H3,(H,24,25,30)
InChIKeyFQQBPJJTTMDOMI-UHFFFAOYSA-N
MW416.45 g/mol
LogP1.67
Rot. Bonds3

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

1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile (PubChem CID 137049651) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile
PubChem CID137049651
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile
SMILESCc1c(C(=O)N2CCC(n3ccc(C#N)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H20N8O2/c1-14-17(12-23-29(14)21-24-19(30)18-3-2-7-28(18)25-21)20(31)26-9-5-16(6-10-26)27-8-4-15(11-22)13-27/h2-4,7-8,12-13,16H,5-6,9-10H2,1H3,(H,24,25,30)
InChIKeyFQQBPJJTTMDOMI-UHFFFAOYSA-N
XLogP1.67
TPSA117.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile with MolForge

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Related Compounds

CID 137049058
CID 137049058
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377849
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
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
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 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile?
The IUPAC name of 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile (CID 137049651) is 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile is Cc1c(C(=O)N2CCC(n3ccc(C#N)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile?
The InChIKey is FQQBPJJTTMDOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-14-17(12-23-29(14)21-24-19(30)18-3-2-7-28(18)25-21)20(31)26-9-5-16(6-10-26)27-8-4-15(11-22)13-27/h2-4,7-8,12-13,16H,5-6,9-10H2,1H3,(H,24,25,30).
What are the key properties of 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile?
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile has a molecular weight of 416.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile is sourced from PubChem (CID 137049651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).