3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide

C13H17FN4O2S — CID 105358201

IUPAC3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)N(C)Cc2cccc(F)c2)c(N)nn1C
InChIInChI=1S/C13H17FN4O2S/c1-9-12(13(15)16-18(9)3)21(19,20)17(2)8-10-5-4-6-11(14)7-10/h4-7H,8H2,1-3H3,(H2,15,16)
InChIKeyQTBAFQPUUANHRZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.27
Rot. Bonds4

About 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide

3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide (PubChem CID 105358201) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide
PubChem CID105358201
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)N(C)Cc2cccc(F)c2)c(N)nn1C
InChIInChI=1S/C13H17FN4O2S/c1-9-12(13(15)16-18(9)3)21(19,20)17(2)8-10-5-4-6-11(14)7-10/h4-7H,8H2,1-3H3,(H2,15,16)
InChIKeyQTBAFQPUUANHRZ-UHFFFAOYSA-N
XLogP1.27
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-aminophenyl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 62064016
3-amino-N-[(3-fluorophenyl)methyl]-N,5-dimethylbenzenesulfonamide
CID 43256607
N-[(4-aminophenyl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 62061376
3-amino-N-(1H-imidazol-2-ylmethyl)-N,1,5-trimethylpyrazole-4-sulfonamide
CID 105358992
3-amino-N,1,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-sulfonamide
CID 105358991
N-[(3-fluorophenyl)methyl]-3-hydrazinyl-N-methylpyridine-2-sulfonamide
CID 103300825
N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239
3-amino-N-ethyl-1,5-dimethyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 105358766
3-amino-N-(2,4-dimethylphenyl)-N,1,5-trimethylpyrazole-4-sulfonamide
CID 105358817
3-[(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-methylamino]-N-methylpropanamide
CID 106913926
methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate
CID 99606757
3-amino-N-(2-hydroxy-3-methoxypropyl)-N,1,5-trimethylpyrazole-4-sulfonamide
CID 105358755

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide (CID 105358201) is 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide is Cc1c(S(=O)(=O)N(C)Cc2cccc(F)c2)c(N)nn1C.
What is the InChIKey of 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is QTBAFQPUUANHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-9-12(13(15)16-18(9)3)21(19,20)17(2)8-10-5-4-6-11(14)7-10/h4-7H,8H2,1-3H3,(H2,15,16).
What are the key properties of 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide?
3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-fluorophenyl)methyl]-N,1,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 105358201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).