tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C16H17BrF3N7O3 — CID 71533447

IUPACtert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(NC(=O)c3nc(Br)c(C(F)(F)F)nc3N)c2C1
InChIInChI=1S/C16H17BrF3N7O3/c1-15(2,3)30-14(29)27-4-6-7(5-27)25-26-12(6)24-13(28)8-11(21)23-9(10(17)22-8)16(18,19)20/h4-5H2,1-3H3,(H2,21,23)(H2,24,25,26,28)
InChIKeyYYSZGLHNICYBGS-UHFFFAOYSA-N
MW492.26 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 71533447) has the molecular formula C16H17BrF3N7O3 and a molecular weight of 492.26 g/mol. Its IUPAC name is tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID71533447
Molecular FormulaC16H17BrF3N7O3
Molecular Weight492.26 g/mol
Exact Mass491.05
IUPAC Nametert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(NC(=O)c3nc(Br)c(C(F)(F)F)nc3N)c2C1
InChIInChI=1S/C16H17BrF3N7O3/c1-15(2,3)30-14(29)27-4-6-7(5-27)25-26-12(6)24-13(28)8-11(21)23-9(10(17)22-8)16(18,19)20/h4-5H2,1-3H3,(H2,21,23)(H2,24,25,26,28)
InChIKeyYYSZGLHNICYBGS-UHFFFAOYSA-N
XLogP3.07
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.26
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 110476693
tert-butyl 3-[(2,5-dimethylbenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 112532544
tert-butyl 3-bromo-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 58417733
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
tert-butyl 3-[[(4-methylbenzoyl)amino]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431129
tert-butyl 3-[3-(4-methylpiperazin-1-yl)propanoylamino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 112532479
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
CID 84815160
4-amino-N-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
CID 165180377
tert-butyl 3-[(2-methoxyphenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84575979
tert-butyl 3-[(2-ethylphenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 84575552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 71533447) is tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2[nH]nc(NC(=O)c3nc(Br)c(C(F)(F)F)nc3N)c2C1.
What is the InChIKey of tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is YYSZGLHNICYBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N7O3/c1-15(2,3)30-14(29)27-4-6-7(5-27)25-26-12(6)24-13(28)8-11(21)23-9(10(17)22-8)16(18,19)20/h4-5H2,1-3H3,(H2,21,23)(H2,24,25,26,28).
What are the key properties of tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 492.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyrazine-2-carbonyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 71533447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).