4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C16H9ClFN5O3 — CID 169330008

IUPAC4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(F)ccc1-n1cc(Cl)cn1)C(=O)NC2=O
InChIInChI=1S/C16H9ClFN5O3/c17-7-5-20-22(6-7)10-2-1-8(18)3-11(10)23-12(24)4-9-13(14(23)19)16(26)21-15(9)25/h1-6H,19H2,(H,21,25,26)
InChIKeyHCEJFOROXSDFHA-UHFFFAOYSA-N
MW373.73 g/mol
LogP1.28
Rot. Bonds2

About 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330008) has the molecular formula C16H9ClFN5O3 and a molecular weight of 373.73 g/mol. Its IUPAC name is 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330008
Molecular FormulaC16H9ClFN5O3
Molecular Weight373.73 g/mol
Exact Mass373.04
IUPAC Name4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(F)ccc1-n1cc(Cl)cn1)C(=O)NC2=O
InChIInChI=1S/C16H9ClFN5O3/c17-7-5-20-22(6-7)10-2-1-8(18)3-11(10)23-12(24)4-9-13(14(23)19)16(26)21-15(9)25/h1-6H,19H2,(H,21,25,26)
InChIKeyHCEJFOROXSDFHA-UHFFFAOYSA-N
XLogP1.28
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.73
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-[2-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329429
4-amino-5-[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329441
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
CID 169330804
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329625
4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330008) is 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc(F)ccc1-n1cc(Cl)cn1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is HCEJFOROXSDFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN5O3/c17-7-5-20-22(6-7)10-2-1-8(18)3-11(10)23-12(24)4-9-13(14(23)19)16(26)21-15(9)25/h1-6H,19H2,(H,21,25,26).
What are the key properties of 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 373.73 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).