tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

C23H26N4O3 — CID 168965092

IUPACtert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCn1ccc(-c2cc(C3=CC(=O)CC3)ncc2C2=CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)27-10-7-16(14-27)19-13-24-21(15-5-6-17(28)11-15)12-18(19)20-8-9-26(4)25-20/h7-9,11-13H,5-6,10,14H2,1-4H3
InChIKeyITJPXYBZQXYTGH-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 168965092) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID168965092
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nametert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCn1ccc(-c2cc(C3=CC(=O)CC3)ncc2C2=CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)27-10-7-16(14-27)19-13-24-21(15-5-6-17(28)11-15)12-18(19)20-8-9-26(4)25-20/h7-9,11-13H,5-6,10,14H2,1-4H3
InChIKeyITJPXYBZQXYTGH-UHFFFAOYSA-N
XLogP3.86
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 168965559
3-[5-(cyclopenten-1-yl)-4-(1-methylpyrazol-3-yl)-2-pyridinyl]cyclopent-2-en-1-one
CID 174110620
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 4-(1,3-dimethylpyrazolo[4,3-c]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170639408
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168964916
tert-butyl 4-(3-methylimidazo[1,2-a]pyridin-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;ethene
CID 166116770
tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopentyl)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 168964925
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (CID 168965092) is tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is Cn1ccc(-c2cc(C3=CC(=O)CC3)ncc2C2=CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is ITJPXYBZQXYTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-23(2,3)30-22(29)27-10-7-16(14-27)19-13-24-21(15-5-6-17(28)11-15)12-18(19)20-8-9-26(4)25-20/h7-9,11-13H,5-6,10,14H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 168965092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).