1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine

C13H16FN3O2S — CID 79484620

IUPAC1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(C)nc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H16FN3O2S/c1-15-7-10-8-17(2)16-13(10)9-4-5-12(11(14)6-9)20(3,18)19/h4-6,8,15H,7H2,1-3H3
InChIKeyUAFMWORDEQFQHH-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.35
Rot. Bonds4

About 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine

1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine (PubChem CID 79484620) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
PubChem CID79484620
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(C)nc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H16FN3O2S/c1-15-7-10-8-17(2)16-13(10)9-4-5-12(11(14)6-9)20(3,18)19/h4-6,8,15H,7H2,1-3H3
InChIKeyUAFMWORDEQFQHH-UHFFFAOYSA-N
XLogP1.35
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096770
1-[3-(3,4-dimethylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096758
1-[3-(4-ethylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096752
[1-methyl-3-(3,4,5-trifluorophenyl)pyrazol-4-yl]methanamine
CID 79485434
[1-methyl-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methanamine
CID 79485117
N,N-dimethyl-2-[4-[1-methyl-4-(methylaminomethyl)pyrazol-3-yl]phenoxy]ethanamine
CID 79490898
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169398695
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline
CID 78895190
1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 35593419
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine (CID 79484620) is 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine is CNCc1cn(C)nc1-c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine?
The InChIKey is UAFMWORDEQFQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-15-7-10-8-17(2)16-13(10)9-4-5-12(11(14)6-9)20(3,18)19/h4-6,8,15H,7H2,1-3H3.
What are the key properties of 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine?
1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine has a molecular weight of 297.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methylsulfonylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 79484620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).