3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one

C17H17N3O3S — CID 25053039

IUPAC3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one
SMILESNC1=NNC(=O)C1C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17N3O3S/c18-16-15(17(21)20-19-16)14(12-7-3-1-4-8-12)11-24(22,23)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H2,18,19)(H,20,21)
InChIKeyWTFSAADNTYKBOZ-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.26
Rot. Bonds5

About 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one

3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one (PubChem CID 25053039) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one
PubChem CID25053039
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one
SMILESNC1=NNC(=O)C1C(CS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17N3O3S/c18-16-15(17(21)20-19-16)14(12-7-3-1-4-8-12)11-24(22,23)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H2,18,19)(H,20,21)
InChIKeyWTFSAADNTYKBOZ-UHFFFAOYSA-N
XLogP1.26
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one
CID 101446725
4-[2-(benzenesulfonyl)-1-phenylethyl]pyrazolidine-3,5-dione
CID 23250514
[2-(benzenesulfonyl)-1-fluoroethyl]benzene
CID 72723300
(4R)-3-methyl-4-[[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-phenylmethyl]-1,4-dihydropyrazol-5-one
CID 1163255
1-(benzenesulfonyl)propan-2-amine
CID 62917209
3-(benzenesulfonyl)-2-methylpropan-1-amine
CID 64698178
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
(2R)-1-(benzenesulfonyl)-3-(4-bromophenyl)sulfonylpropan-2-ol
CID 6976995
4-(benzenesulfonyl)-3-methylbutan-1-amine
CID 115036309
(2R)-1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 1474072
1-(benzenesulfonyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 3799276

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one (CID 25053039) is 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one is NC1=NNC(=O)C1C(CS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one?
The InChIKey is WTFSAADNTYKBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c18-16-15(17(21)20-19-16)14(12-7-3-1-4-8-12)11-24(22,23)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H2,18,19)(H,20,21).
What are the key properties of 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one?
3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one has a molecular weight of 343.41 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(benzenesulfonyl)-1-phenylethyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 25053039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).