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

C17H16ClN3O3S — CID 101446725

IUPAC3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one
SMILESNC1=NNC(=O)C1C(CS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O3S/c18-12-8-6-11(7-9-12)14(15-16(19)20-21-17(15)22)10-25(23,24)13-4-2-1-3-5-13/h1-9,14-15H,10H2,(H2,19,20)(H,21,22)
InChIKeyYUYSOXUXLXORKI-UHFFFAOYSA-N
MW377.85 g/mol
LogP1.92
Rot. Bonds5

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

3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one (PubChem CID 101446725) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is 3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one
PubChem CID101446725
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one
SMILESNC1=NNC(=O)C1C(CS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O3S/c18-12-8-6-11(7-9-12)14(15-16(19)20-21-17(15)22)10-25(23,24)13-4-2-1-3-5-13/h1-9,14-15H,10H2,(H2,19,20)(H,21,22)
InChIKeyYUYSOXUXLXORKI-UHFFFAOYSA-N
XLogP1.92
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one (CID 101446725) is 3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one is NC1=NNC(=O)C1C(CS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one?
The InChIKey is YUYSOXUXLXORKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c18-12-8-6-11(7-9-12)14(15-16(19)20-21-17(15)22)10-25(23,24)13-4-2-1-3-5-13/h1-9,14-15H,10H2,(H2,19,20)(H,21,22).
What are the key properties of 3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one?
3-amino-4-[2-(benzenesulfonyl)-1-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one has a molecular weight of 377.85 g/mol, XLogP of 1.92, 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-(4-chlorophenyl)ethyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 101446725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).