3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one

C21H24N6O3 — CID 137049687

IUPAC3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one
SMILESCc1c(C(=O)N2CCC3(CCCCC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H24N6O3/c1-14-15(13-22-27(14)20-23-18(29)16-5-4-10-26(16)24-20)19(30)25-11-8-21(9-12-25)7-3-2-6-17(21)28/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,23,24,29)
InChIKeyDKSAWVWIJRERHE-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.88
Rot. Bonds2

About 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one

3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one (PubChem CID 137049687) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one.

Molecular Properties

Compound Name3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one
PubChem CID137049687
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one
SMILESCc1c(C(=O)N2CCC3(CCCCC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H24N6O3/c1-14-15(13-22-27(14)20-23-18(29)16-5-4-10-26(16)24-20)19(30)25-11-8-21(9-12-25)7-3-2-6-17(21)28/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,23,24,29)
InChIKeyDKSAWVWIJRERHE-UHFFFAOYSA-N
XLogP1.88
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one?
The IUPAC name of 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one (CID 137049687) is 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one.
What is the SMILES notation for 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one?
The canonical SMILES for 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one is Cc1c(C(=O)N2CCC3(CCCCC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one?
The InChIKey is DKSAWVWIJRERHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-14-15(13-22-27(14)20-23-18(29)16-5-4-10-26(16)24-20)19(30)25-11-8-21(9-12-25)7-3-2-6-17(21)28/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,23,24,29).
What are the key properties of 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one?
3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one has a molecular weight of 408.46 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-3-azaspiro[5.5]undecan-11-one is sourced from PubChem (CID 137049687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).