[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium

C14H17FN3O2S+ — CID 153118891

IUPAC[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium
SMILESCS(=O)(=O)c1cccc(-c2cnn(CC(F)=CC[NH3+])c2)c1
InChIInChI=1S/C14H16FN3O2S/c1-21(19,20)14-4-2-3-11(7-14)12-8-17-18(9-12)10-13(15)5-6-16/h2-5,7-9H,6,10,16H2,1H3/p+1
InChIKeyVULIYTQTQCAQNW-UHFFFAOYSA-O
MW310.37 g/mol
LogP1.05
Rot. Bonds5

About [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium

[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium (PubChem CID 153118891) has the molecular formula C14H17FN3O2S+ and a molecular weight of 310.37 g/mol. Its IUPAC name is [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium.

Molecular Properties

Compound Name[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium
PubChem CID153118891
Molecular FormulaC14H17FN3O2S+
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium
SMILESCS(=O)(=O)c1cccc(-c2cnn(CC(F)=CC[NH3+])c2)c1
InChIInChI=1S/C14H16FN3O2S/c1-21(19,20)14-4-2-3-11(7-14)12-8-17-18(9-12)10-13(15)5-6-16/h2-5,7-9H,6,10,16H2,1H3/p+1
InChIKeyVULIYTQTQCAQNW-UHFFFAOYSA-O
XLogP1.05
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[3-(1-Methylpyrazol-4-yl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344895
1-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-sulfonamide
CID 6469701
US10807974, Example 77
CID 130344862
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1-phenethyl-1H-pyrazole
CID 10273651
US10807974, Example 81
CID 130344896
1-ethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6470517
N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 19582066
1-(4-methylpyrazol-1-yl)-N-[(4-methylsulfonylphenyl)methyl]propan-2-amine
CID 53570963
2-(4-methylpyrazol-1-yl)-N-[(4-methylsulfonylphenyl)methyl]ethanamine
CID 53614847
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(methylsulfanylmethyl)benzenesulfonamide
CID 71688871
3-Fluoro-5-methyl-N-[(1-methylpyrazol-4-YL)methyl]-N-propylbenzenesulfonamide
CID 71982214
N-[2-[1-(3-fluorophenyl)ethylsulfanyl]ethyl]-1-methylpyrazole-4-sulfonamide
CID 84584882

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium?
The IUPAC name of [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium (CID 153118891) is [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium.
What is the SMILES notation for [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium?
The canonical SMILES for [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium is CS(=O)(=O)c1cccc(-c2cnn(CC(F)=CC[NH3+])c2)c1.
What is the InChIKey of [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium?
The InChIKey is VULIYTQTQCAQNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16FN3O2S/c1-21(19,20)14-4-2-3-11(7-14)12-8-17-18(9-12)10-13(15)5-6-16/h2-5,7-9H,6,10,16H2,1H3/p+1.
What are the key properties of [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium?
[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium has a molecular weight of 310.37 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl]azanium is sourced from PubChem (CID 153118891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).