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

C22H20N8O2 — CID 137049381

IUPAC4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
SMILESCc1c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20N8O2/c1-15-18(14-24-30(15)22-25-20(31)19-3-2-8-29(19)26-22)21(32)28-11-9-27(10-12-28)17-6-4-16(13-23)5-7-17/h2-8,14H,9-12H2,1H3,(H,25,26,31)
InChIKeyGVXQPFGBRSLMMB-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.35
Rot. Bonds3

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

4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 137049381) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID137049381
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
SMILESCc1c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20N8O2/c1-15-18(14-24-30(15)22-25-20(31)19-3-2-8-29(19)26-22)21(32)28-11-9-27(10-12-28)17-6-4-16(13-23)5-7-17/h2-8,14H,9-12H2,1H3,(H,25,26,31)
InChIKeyGVXQPFGBRSLMMB-UHFFFAOYSA-N
XLogP1.35
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[1-(4-cyanophenyl)-2-oxo-3-pyridinyl]amino]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 118139924
CID 137049058
CID 137049058
4-N,4-N,1-trimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 165415043
4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 70675057
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile (CID 137049381) is 4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile is Cc1c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is GVXQPFGBRSLMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-15-18(14-24-30(15)22-25-20(31)19-3-2-8-29(19)26-22)21(32)28-11-9-27(10-12-28)17-6-4-16(13-23)5-7-17/h2-8,14H,9-12H2,1H3,(H,25,26,31).
What are the key properties of 4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile?
4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 428.46 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 137049381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).