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

C20H25N7O4 — CID 137310623

IUPACtert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1nc2cccn2c(=O)[nH]1
InChIInChI=1S/C20H25N7O4/c1-13-14(12-21-27(13)17-22-15-6-5-7-26(15)18(29)23-17)16(28)24-8-10-25(11-9-24)19(30)31-20(2,3)4/h5-7,12H,8-11H2,1-4H3,(H,22,23,29)
InChIKeyCYWCZORAQXQJDI-UHFFFAOYSA-N
MW427.47 g/mol
LogP1.21
Rot. Bonds2

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

tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 137310623) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID137310623
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Nametert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1nc2cccn2c(=O)[nH]1
InChIInChI=1S/C20H25N7O4/c1-13-14(12-21-27(13)17-22-15-6-5-7-26(15)18(29)23-17)16(28)24-8-10-25(11-9-24)19(30)31-20(2,3)4/h5-7,12H,8-11H2,1-4H3,(H,22,23,29)
InChIKeyCYWCZORAQXQJDI-UHFFFAOYSA-N
XLogP1.21
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate (CID 137310623) is tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1nc2cccn2c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is CYWCZORAQXQJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4/c1-13-14(12-21-27(13)17-22-15-6-5-7-26(15)18(29)23-17)16(28)24-8-10-25(11-9-24)19(30)31-20(2,3)4/h5-7,12H,8-11H2,1-4H3,(H,22,23,29).
What are the key properties of tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 427.47 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-methyl-1-(4-oxo-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 137310623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).