5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile

C16H9ClFN5O2 — CID 170750291

IUPAC5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile
SMILESN#Cc1n[nH]c2c3c(c(N)cc12)C(O)(c1cc(F)ccc1Cl)NC3=O
InChIInChI=1S/C16H9ClFN5O2/c17-9-2-1-6(18)3-8(9)16(25)13-10(20)4-7-11(5-19)22-23-14(7)12(13)15(24)21-16/h1-4,25H,20H2,(H,21,24)(H,22,23)
InChIKeySNQRMGQSLBKKEH-UHFFFAOYSA-N
MW357.73 g/mol
LogP1.75
Rot. Bonds1

About 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile

5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile (PubChem CID 170750291) has the molecular formula C16H9ClFN5O2 and a molecular weight of 357.73 g/mol. Its IUPAC name is 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile
PubChem CID170750291
Molecular FormulaC16H9ClFN5O2
Molecular Weight357.73 g/mol
Exact Mass357.04
IUPAC Name5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile
SMILESN#Cc1n[nH]c2c3c(c(N)cc12)C(O)(c1cc(F)ccc1Cl)NC3=O
InChIInChI=1S/C16H9ClFN5O2/c17-9-2-1-6(18)3-8(9)16(25)13-10(20)4-7-11(5-19)22-23-14(7)12(13)15(24)21-16/h1-4,25H,20H2,(H,21,24)(H,22,23)
InChIKeySNQRMGQSLBKKEH-UHFFFAOYSA-N
XLogP1.75
TPSA127.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile
CID 170750478
5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one
CID 170750101
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one
CID 170750455
5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one
CID 170750732
N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750171
N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890522
N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994666
3-(2-chloro-5-fluorophenyl)piperidin-3-ol
CID 112703723
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 105393988
5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile
CID 170750331
2-amino-N-(2-chloro-5-fluorophenyl)-4-cyanobenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile?
The IUPAC name of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile (CID 170750291) is 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile.
What is the SMILES notation for 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile?
The canonical SMILES for 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile is N#Cc1n[nH]c2c3c(c(N)cc12)C(O)(c1cc(F)ccc1Cl)NC3=O.
What is the InChIKey of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile?
The InChIKey is SNQRMGQSLBKKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN5O2/c17-9-2-1-6(18)3-8(9)16(25)13-10(20)4-7-11(5-19)22-23-14(7)12(13)15(24)21-16/h1-4,25H,20H2,(H,21,24)(H,22,23).
What are the key properties of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile?
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile has a molecular weight of 357.73 g/mol, XLogP of 1.75, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile is sourced from PubChem (CID 170750291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).