N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide

C13H13FN4O2S — CID 62063018

IUPACN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(F)cc2C#CCN)cn1
InChIInChI=1S/C13H13FN4O2S/c1-18-9-12(8-16-18)21(19,20)17-13-5-4-11(14)7-10(13)3-2-6-15/h4-5,7-9,17H,6,15H2,1H3
InChIKeySDSPVMBXGALZST-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.67
Rot. Bonds3

About N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide

N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 62063018) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide
PubChem CID62063018
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(F)cc2C#CCN)cn1
InChIInChI=1S/C13H13FN4O2S/c1-18-9-12(8-16-18)21(19,20)17-13-5-4-11(14)7-10(13)3-2-6-15/h4-5,7-9,17H,6,15H2,1H3
InChIKeySDSPVMBXGALZST-UHFFFAOYSA-N
XLogP0.67
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-fluorophenyl)-1-methylpyrazole-4-sulfonamide
CID 62061544
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]pyridine-3-sulfonamide
CID 60815124
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1H-pyrazole-5-sulfonamide
CID 102693792
N-(2-cyanophenyl)-1-methylpyrazole-4-sulfonamide
CID 62061919
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 64687486
N-(2-cyano-4-fluorophenyl)-1-phenylpyrazole-4-sulfonamide
CID 75522425
N-(5-amino-2-methylphenyl)-1-methylpyrazole-4-sulfonamide
CID 43605199
4-fluoro-3-[(1-methylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 47257775
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyridine-3-sulfonamide
CID 81279894
methyl N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]carbamate
CID 60814781
2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 60845361
N-(4-fluoro-2-iodophenyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106071507

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide (CID 62063018) is N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ccc(F)cc2C#CCN)cn1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is SDSPVMBXGALZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-18-9-12(8-16-18)21(19,20)17-13-5-4-11(14)7-10(13)3-2-6-15/h4-5,7-9,17H,6,15H2,1H3.
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide?
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 308.34 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 62063018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).