tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

C27H30ClN5O3 — CID 58386142

About tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58386142) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 58386142
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cc2)C1
• InChI: InChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(35)30(4)23-13-14-31(17-23)20-9-11-21(12-10-20)32-15-18-16-33(29-24(18)25(32)34)22-7-5-19(28)6-8-22/h5-12,16,23H,13-15,17H2,1-4H3
• InChIKey: ZDJGNMSZKDZUFW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58386142) is tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cc2)C1.

What is the InChIKey of tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is ZDJGNMSZKDZUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-27(2,3)36-26(35)30(4)23-13-14-31(17-23)20-9-11-21(12-10-20)32-15-18-16-33(29-24(18)25(32)34)22-7-5-19(28)6-8-22/h5-12,16,23H,13-15,17H2,1-4H3.

What are the key properties of tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 508.02 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58386142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).