2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H20N8O2S — CID 137049830

IUPAC2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2C3CCC2CN(c2nccs2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H20N8O2S/c1-12-15(9-22-28(12)19-23-17(29)16-3-2-7-26(16)24-19)18(30)27-13-4-5-14(27)11-25(10-13)20-21-6-8-31-20/h2-3,6-9,13-14H,4-5,10-11H2,1H3,(H,23,24,29)
InChIKeyPDAOBEUMMSKXNF-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.47
Rot. Bonds3

About 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049830) has the molecular formula C20H20N8O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049830
Molecular FormulaC20H20N8O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2C3CCC2CN(c2nccs2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H20N8O2S/c1-12-15(9-22-28(12)19-23-17(29)16-3-2-7-26(16)24-19)18(30)27-13-4-5-14(27)11-25(10-13)20-21-6-8-31-20/h2-3,6-9,13-14H,4-5,10-11H2,1H3,(H,23,24,29)
InChIKeyPDAOBEUMMSKXNF-UHFFFAOYSA-N
XLogP1.47
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049830) is 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-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-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2C3CCC2CN(c2nccs2)C3)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PDAOBEUMMSKXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2S/c1-12-15(9-22-28(12)19-23-17(29)16-3-2-7-26(16)24-19)18(30)27-13-4-5-14(27)11-25(10-13)20-21-6-8-31-20/h2-3,6-9,13-14H,4-5,10-11H2,1H3,(H,23,24,29).
What are the key properties of 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 436.50 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).