5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide

C13H11FN6O2S — CID 164779227

IUPAC5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide
SMILES[C-]#[N+]c1c[nH]c2c(NS(=O)(=O)c3cnn(C)c3N)ccc(F)c12
InChIInChI=1S/C13H11FN6O2S/c1-16-9-5-17-12-8(4-3-7(14)11(9)12)19-23(21,22)10-6-18-20(2)13(10)15/h3-6,17,19H,15H2,2H3
InChIKeyQXVUIMBUTQUSHU-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.97
Rot. Bonds3

About 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide

5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide (PubChem CID 164779227) has the molecular formula C13H11FN6O2S and a molecular weight of 334.34 g/mol. Its IUPAC name is 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide
PubChem CID164779227
Molecular FormulaC13H11FN6O2S
Molecular Weight334.34 g/mol
Exact Mass334.06
IUPAC Name5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide
SMILES[C-]#[N+]c1c[nH]c2c(NS(=O)(=O)c3cnn(C)c3N)ccc(F)c12
InChIInChI=1S/C13H11FN6O2S/c1-16-9-5-17-12-8(4-3-7(14)11(9)12)19-23(21,22)10-6-18-20(2)13(10)15/h3-6,17,19H,15H2,2H3
InChIKeyQXVUIMBUTQUSHU-UHFFFAOYSA-N
XLogP1.97
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(4-chloro-3-cyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide
CID 155193606
5-amino-N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(2,2-difluoroethyl)pyrazole-4-sulfonamide
CID 155193520
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 87693424
5-chloro-N-(4-chloro-3-cyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide
CID 155193649
2-[4-[(3-cyano-4-fluoro-1H-indol-7-yl)sulfamoyl]pyrazol-1-yl]-2-methylpropanamide
CID 155193523
N-(4-chloro-3-cyano-1H-indol-7-yl)-5-(difluoromethyl)-1-methylpyrazole-4-sulfonamide
CID 155193473
N-(3-cyano-4-fluoro-1H-indol-7-yl)-1-[(2R)-1-fluoropropan-2-yl]pyrazole-4-sulfonamide
CID 155193428
N-(3,4-dimethyl-1H-indol-7-yl)-2-nitrobenzenesulfonamide
CID 170407663
N-(4-fluoro-2-methylphenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 22203197
N-(3-cyano-4-fluoro-1H-indol-7-yl)-1-[(2S)-1-hydroxypropan-2-yl]pyrazole-4-sulfonamide
CID 155708755
N-(3-cyano-4-fluoro-1H-indol-7-yl)-1-(2,2-difluoroethyl)pyrazole-4-sulfonamide
CID 155708719
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 79524389

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide?
The IUPAC name of 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide (CID 164779227) is 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide is [C-]#[N+]c1c[nH]c2c(NS(=O)(=O)c3cnn(C)c3N)ccc(F)c12.
What is the InChIKey of 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide?
The InChIKey is QXVUIMBUTQUSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6O2S/c1-16-9-5-17-12-8(4-3-7(14)11(9)12)19-23(21,22)10-6-18-20(2)13(10)15/h3-6,17,19H,15H2,2H3.
What are the key properties of 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide?
5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide has a molecular weight of 334.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-fluoro-3-isocyano-1H-indol-7-yl)-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 164779227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).