(3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

C21H21N3O2S2 — CID 99797551

IUPAC(3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@@H]1CC(C(=O)Nc2cccc(C3SCCS3)c2)=NN1c1ccccc1
InChIInChI=1S/C21H21N3O2S2/c1-14(25)19-13-18(23-24(19)17-8-3-2-4-9-17)20(26)22-16-7-5-6-15(12-16)21-27-10-11-28-21/h2-9,12,19,21H,10-11,13H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyYTNCZCWZAGTMKY-IBGZPJMESA-N
MW411.55 g/mol
LogP4.33
Rot. Bonds5

About (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide

(3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 99797551) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID99797551
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name(3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@@H]1CC(C(=O)Nc2cccc(C3SCCS3)c2)=NN1c1ccccc1
InChIInChI=1S/C21H21N3O2S2/c1-14(25)19-13-18(23-24(19)17-8-3-2-4-9-17)20(26)22-16-7-5-6-15(12-16)21-27-10-11-28-21/h2-9,12,19,21H,10-11,13H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyYTNCZCWZAGTMKY-IBGZPJMESA-N
XLogP4.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (CID 99797551) is (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is CC(=O)[C@@H]1CC(C(=O)Nc2cccc(C3SCCS3)c2)=NN1c1ccccc1.
What is the InChIKey of (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is YTNCZCWZAGTMKY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-14(25)19-13-18(23-24(19)17-8-3-2-4-9-17)20(26)22-16-7-5-6-15(12-16)21-27-10-11-28-21/h2-9,12,19,21H,10-11,13H2,1H3,(H,22,26)/t19-/m0/s1.
What are the key properties of (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
(3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyl-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 99797551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).