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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Related Compounds

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 87656583
6-(6-amino-5-methanimidoylpyrimidin-4-yl)-N-benzyl-N-methylquinoxalin-2-amine;ethane
CID 145173162
tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 69014084
N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
CID 145173153
tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate
CID 170248462
tert-butyl N-[6-[benzyl(methyl)amino]-3-pyridinyl]carbamate
CID 113012011
N-methyl-N-(pyridin-4-ylmethyl)quinoxalin-2-amine
CID 171702700
N-[[3-(aminomethyl)phenyl]methyl]-N-methylquinoxalin-2-amine
CID 62358942
tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139475149
tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate
CID 90729528
2-methyl-2-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-1-yl]propanoic acid
CID 171364727

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).