tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C21H25N5O2 — CID 66846140

IUPACtert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(c3ccc(-c4ccc(N)cc4)nn3)CC2C1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)28-20(27)26-12-15-10-25(11-16(15)13-26)19-9-8-18(23-24-19)14-4-6-17(22)7-5-14/h4-10,16H,11-13,22H2,1-3H3
InChIKeyLWABTFSAMCGJOI-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 66846140) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID66846140
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Nametert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(c3ccc(-c4ccc(N)cc4)nn3)CC2C1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)28-20(27)26-12-15-10-25(11-16(15)13-26)19-9-8-18(23-24-19)14-4-6-17(22)7-5-14/h4-10,16H,11-13,22H2,1-3H3
InChIKeyLWABTFSAMCGJOI-UHFFFAOYSA-N
XLogP3.30
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 87177247
tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 67416432
tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66847096
tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 86597317
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
tert-butyl (3aR,6aS)-5-[[6-(4-acetamidophenyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511275
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl 5-[9-(oxan-2-yl)-6-(2-oxochromen-6-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 89288007
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 3-[4-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]phenyl]azetidine-1-carboxylate
CID 155674427

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 66846140) is tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CN(c3ccc(-c4ccc(N)cc4)nn3)CC2C1.
What is the InChIKey of tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is LWABTFSAMCGJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-21(2,3)28-20(27)26-12-15-10-25(11-16(15)13-26)19-9-8-18(23-24-19)14-4-6-17(22)7-5-14/h4-10,16H,11-13,22H2,1-3H3.
What are the key properties of tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 66846140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).