tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate

C23H33N5O3 — CID 171480194

IUPACtert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate
SMILESCC#CCn1cc2c(n1)c(N1C[C@@H](CC)N(C(=O)OC(C)(C)C)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C23H33N5O3/c1-8-10-11-26-15-19-21(24-26)18(12-20(29)25(19)7)27-14-17(9-2)28(13-16(27)3)22(30)31-23(4,5)6/h12,15-17H,9,11,13-14H2,1-7H3/t16-,17+/m0/s1
InChIKeyUXSAPDDSWKPZHU-DLBZAZTESA-N
MW427.55 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate (PubChem CID 171480194) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate
PubChem CID171480194
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Nametert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate
SMILESCC#CCn1cc2c(n1)c(N1C[C@@H](CC)N(C(=O)OC(C)(C)C)C[C@@H]1C)cc(=O)n2C
InChIInChI=1S/C23H33N5O3/c1-8-10-11-26-15-19-21(24-26)18(12-20(29)25(19)7)27-14-17(9-2)28(13-16(27)3)22(30)31-23(4,5)6/h12,15-17H,9,11,13-14H2,1-7H3/t16-,17+/m0/s1
InChIKeyUXSAPDDSWKPZHU-DLBZAZTESA-N
XLogP2.98
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate (CID 171480194) is tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate is CC#CCn1cc2c(n1)c(N1C[C@@H](CC)N(C(=O)OC(C)(C)C)C[C@@H]1C)cc(=O)n2C.
What is the InChIKey of tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate?
The InChIKey is UXSAPDDSWKPZHU-DLBZAZTESA-N. The full InChI is InChI=1S/C23H33N5O3/c1-8-10-11-26-15-19-21(24-26)18(12-20(29)25(19)7)27-14-17(9-2)28(13-16(27)3)22(30)31-23(4,5)6/h12,15-17H,9,11,13-14H2,1-7H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-(2-but-2-ynyl-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl)-2-ethyl-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171480194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).