5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one

C16H11ClF2N4O2 — CID 170750101

IUPAC5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one
SMILESCn1nc2c3c(c(N)cc2c1F)C(O)(c1cc(F)ccc1Cl)NC3=O
InChIInChI=1S/C16H11ClF2N4O2/c1-23-14(19)7-5-10(20)12-11(13(7)22-23)15(24)21-16(12,25)8-4-6(18)2-3-9(8)17/h2-5,25H,20H2,1H3,(H,21,24)
InChIKeyBIXOABGQQVPHQB-UHFFFAOYSA-N
MW364.74 g/mol
LogP2.02
Rot. Bonds1

About 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one

5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one (PubChem CID 170750101) has the molecular formula C16H11ClF2N4O2 and a molecular weight of 364.74 g/mol. Its IUPAC name is 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one.

Molecular Properties

Compound Name5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one
PubChem CID170750101
Molecular FormulaC16H11ClF2N4O2
Molecular Weight364.74 g/mol
Exact Mass364.05
IUPAC Name5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one
SMILESCn1nc2c3c(c(N)cc2c1F)C(O)(c1cc(F)ccc1Cl)NC3=O
InChIInChI=1S/C16H11ClF2N4O2/c1-23-14(19)7-5-10(20)12-11(13(7)22-23)15(24)21-16(12,25)8-4-6(18)2-3-9(8)17/h2-5,25H,20H2,1H3,(H,21,24)
InChIKeyBIXOABGQQVPHQB-UHFFFAOYSA-N
XLogP2.02
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one?
The IUPAC name of 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one (CID 170750101) is 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one.
What is the SMILES notation for 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one?
The canonical SMILES for 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one is Cn1nc2c3c(c(N)cc2c1F)C(O)(c1cc(F)ccc1Cl)NC3=O.
What is the InChIKey of 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one?
The InChIKey is BIXOABGQQVPHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4O2/c1-23-14(19)7-5-10(20)12-11(13(7)22-23)15(24)21-16(12,25)8-4-6(18)2-3-9(8)17/h2-5,25H,20H2,1H3,(H,21,24).
What are the key properties of 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one?
5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one has a molecular weight of 364.74 g/mol, XLogP of 2.02, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one is sourced from PubChem (CID 170750101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).