tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate

C24H25N5O2 — CID 66797397

IUPACtert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate
SMILESCN(Cc1ccccc1)c1cnc2cc(-c3cnn(C(=O)OC(C)(C)C)c3)ccc2n1
InChIInChI=1S/C24H25N5O2/c1-24(2,3)31-23(30)29-16-19(13-26-29)18-10-11-20-21(12-18)25-14-22(27-20)28(4)15-17-8-6-5-7-9-17/h5-14,16H,15H2,1-4H3
InChIKeyCANBGWOTGGQLOK-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate

tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate (PubChem CID 66797397) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate
PubChem CID66797397
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Nametert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate
SMILESCN(Cc1ccccc1)c1cnc2cc(-c3cnn(C(=O)OC(C)(C)C)c3)ccc2n1
InChIInChI=1S/C24H25N5O2/c1-24(2,3)31-23(30)29-16-19(13-26-29)18-10-11-20-21(12-18)25-14-22(27-20)28(4)15-17-8-6-5-7-9-17/h5-14,16H,15H2,1-4H3
InChIKeyCANBGWOTGGQLOK-UHFFFAOYSA-N
XLogP4.91
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate (CID 66797397) is tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate is CN(Cc1ccccc1)c1cnc2cc(-c3cnn(C(=O)OC(C)(C)C)c3)ccc2n1.
What is the InChIKey of tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate?
The InChIKey is CANBGWOTGGQLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-24(2,3)31-23(30)29-16-19(13-26-29)18-10-11-20-21(12-18)25-14-22(27-20)28(4)15-17-8-6-5-7-9-17/h5-14,16H,15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate?
tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate has a molecular weight of 415.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[benzyl(methyl)amino]quinoxalin-6-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 66797397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).