1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide

C13H17FN4O2S — CID 106060638

IUPAC1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCN)c(C)c1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN4O2S/c1-9-13(10(2)18(16-9)7-6-15)21(19,20)17-12-5-3-4-11(14)8-12/h3-5,8,17H,6-7,15H2,1-2H3
InChIKeyDUAOHCYGCPVBGH-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.40
Rot. Bonds5

About 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide

1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 106060638) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID106060638
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCN)c(C)c1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN4O2S/c1-9-13(10(2)18(16-9)7-6-15)21(19,20)17-12-5-3-4-11(14)8-12/h3-5,8,17H,6-7,15H2,1-2H3
InChIKeyDUAOHCYGCPVBGH-UHFFFAOYSA-N
XLogP1.40
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminoethyl)-N-(2-iodophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 106030234
1-(2-aminoethyl)-3,5-dimethyl-N-(4-methyl-3-pyridinyl)pyrazole-4-sulfonamide
CID 106063148
N-(2,5-difluorophenyl)-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 51699026
4-amino-N-(3-fluorophenyl)-2,6-dimethylbenzenesulfonamide
CID 79589093
1-(2-aminoethyl)-N-(3-fluorophenyl)pyrazole-4-sulfonamide
CID 106060565
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 29269523
1-ethyl-5-fluoro-N-(3-hydroxyphenyl)-3-methylpyrazole-4-sulfonamide
CID 119056271
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22205571
N-(3-bromophenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53075881
N-(3-amino-5-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 107334292
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62061884
1-ethyl-3,5-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazole-4-sulfonamide
CID 122286063

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 106060638) is 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(CCN)c(C)c1S(=O)(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is DUAOHCYGCPVBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-9-13(10(2)18(16-9)7-6-15)21(19,20)17-12-5-3-4-11(14)8-12/h3-5,8,17H,6-7,15H2,1-2H3.
What are the key properties of 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 106060638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).