2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H22N6O2 — CID 137049674

IUPAC2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC=C1C2CCCC1CN(C(=O)c1cnn(-c3nn4cccc4c(=O)[nH]3)c1C)C2
InChIInChI=1S/C20H22N6O2/c1-12-14-5-3-6-15(12)11-24(10-14)19(28)16-9-21-26(13(16)2)20-22-18(27)17-7-4-8-25(17)23-20/h4,7-9,14-15H,1,3,5-6,10-11H2,2H3,(H,22,23,27)
InChIKeyAFPPZXZFGFHEQJ-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.95
Rot. Bonds2

About 2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049674) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049674
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC=C1C2CCCC1CN(C(=O)c1cnn(-c3nn4cccc4c(=O)[nH]3)c1C)C2
InChIInChI=1S/C20H22N6O2/c1-12-14-5-3-6-15(12)11-24(10-14)19(28)16-9-21-26(13(16)2)20-22-18(27)17-7-4-8-25(17)23-20/h4,7-9,14-15H,1,3,5-6,10-11H2,2H3,(H,22,23,27)
InChIKeyAFPPZXZFGFHEQJ-UHFFFAOYSA-N
XLogP1.95
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 137049058
CID 137049058
N-[5-(2,2-dimethylpropanoyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-3-carboxamide
CID 9974591
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 2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049674) is 2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-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-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is C=C1C2CCCC1CN(C(=O)c1cnn(-c3nn4cccc4c(=O)[nH]3)c1C)C2.
What is the InChIKey of 2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AFPPZXZFGFHEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12-14-5-3-6-15(12)11-24(10-14)19(28)16-9-21-26(13(16)2)20-22-18(27)17-7-4-8-25(17)23-20/h4,7-9,14-15H,1,3,5-6,10-11H2,2H3,(H,22,23,27).
What are the key properties of 2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 378.44 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(9-methylidene-3-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).