tert-butyl (3S,5R)-3,5-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 137049574

IUPACtert-butyl (3S,5R)-3,5-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)N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H29N7O4/c1-13-11-26(21(32)33-22(4,5)6)12-14(2)28(13)19(31)16-10-23-29(15(16)3)20-24-18(30)17-8-7-9-27(17)25-20/h7-10,13-14H,11-12H2,1-6H3,(H,24,25,30)/t13-,14+
InChIKeyBZHQNHIIIXOBQU-OKILXGFUSA-N
MW455.52 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl (3S,5R)-3,5-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 (3S,5R)-3,5-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 137049574) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-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 (3S,5R)-3,5-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 CID137049574
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Nametert-butyl (3S,5R)-3,5-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)N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H29N7O4/c1-13-11-26(21(32)33-22(4,5)6)12-14(2)28(13)19(31)16-10-23-29(15(16)3)20-24-18(30)17-8-7-9-27(17)25-20/h7-10,13-14H,11-12H2,1-6H3,(H,24,25,30)/t13-,14+
InChIKeyBZHQNHIIIXOBQU-OKILXGFUSA-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 (3S,5R)-3,5-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 (3S,5R)-3,5-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 (3S,5R)-3,5-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 137049574) is tert-butyl (3S,5R)-3,5-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 (3S,5R)-3,5-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 (3S,5R)-3,5-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)N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of tert-butyl (3S,5R)-3,5-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 BZHQNHIIIXOBQU-OKILXGFUSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-13-11-26(21(32)33-22(4,5)6)12-14(2)28(13)19(31)16-10-23-29(15(16)3)20-24-18(30)17-8-7-9-27(17)25-20/h7-10,13-14H,11-12H2,1-6H3,(H,24,25,30)/t13-,14+.
What are the key properties of tert-butyl (3S,5R)-3,5-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 (3S,5R)-3,5-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 (3S,5R)-3,5-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 137049574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).