tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate

C21H27N7O4 — CID 137049531

IUPACtert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H27N7O4/c1-13-12-25(20(31)32-21(3,4)5)9-10-26(13)18(30)15-11-22-28(14(15)2)19-23-17(29)16-7-6-8-27(16)24-19/h6-8,11,13H,9-10,12H2,1-5H3,(H,23,24,29)/t13-/m1/s1
InChIKeyUHEBYVUWWCRMJF-CYBMUJFWSA-N
MW441.49 g/mol
LogP1.60
Rot. Bonds2

About tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 137049531) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID137049531
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Nametert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C21H27N7O4/c1-13-12-25(20(31)32-21(3,4)5)9-10-26(13)18(30)15-11-22-28(14(15)2)19-23-17(29)16-7-6-8-27(16)24-19/h6-8,11,13H,9-10,12H2,1-5H3,(H,23,24,29)/t13-/m1/s1
InChIKeyUHEBYVUWWCRMJF-CYBMUJFWSA-N
XLogP1.60
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate (CID 137049531) is tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is UHEBYVUWWCRMJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-13-12-25(20(31)32-21(3,4)5)9-10-26(13)18(30)15-11-22-28(14(15)2)19-23-17(29)16-7-6-8-27(16)24-19/h6-8,11,13H,9-10,12H2,1-5H3,(H,23,24,29)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 137049531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).