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

C22H29N7O4 — CID 137049431

IUPACtert-butyl 3,3-dimethyl-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)CC2(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H29N7O4/c1-14-15(12-23-29(14)19-24-17(30)16-8-7-9-28(16)25-19)18(31)27-11-10-26(13-22(27,5)6)20(32)33-21(2,3)4/h7-9,12H,10-11,13H2,1-6H3,(H,24,25,30)
InChIKeyFQGXPRWONFCYHG-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl 3,3-dimethyl-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 3,3-dimethyl-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 137049431) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-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 3,3-dimethyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID137049431
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Nametert-butyl 3,3-dimethyl-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)CC2(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H29N7O4/c1-14-15(12-23-29(14)19-24-17(30)16-8-7-9-28(16)25-19)18(31)27-11-10-26(13-22(27,5)6)20(32)33-21(2,3)4/h7-9,12H,10-11,13H2,1-6H3,(H,24,25,30)
InChIKeyFQGXPRWONFCYHG-UHFFFAOYSA-N
XLogP1.99
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-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 3,3-dimethyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate (CID 137049431) is tert-butyl 3,3-dimethyl-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 3,3-dimethyl-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 3,3-dimethyl-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)CC2(C)C)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of tert-butyl 3,3-dimethyl-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 FQGXPRWONFCYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-14-15(12-23-29(14)19-24-17(30)16-8-7-9-28(16)25-19)18(31)27-11-10-26(13-22(27,5)6)20(32)33-21(2,3)4/h7-9,12H,10-11,13H2,1-6H3,(H,24,25,30).
What are the key properties of tert-butyl 3,3-dimethyl-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 3,3-dimethyl-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 455.52 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-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 137049431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).