2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide

C18H13Cl2N3O2S — CID 154585284

IUPAC2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N3O2S/c1-10-15(18(25)23(22-10)12-5-3-2-4-6-12)17(26)21-16(24)13-8-7-11(19)9-14(13)20/h2-9,15H,1H3,(H,21,24,26)
InChIKeySFSGZHDEWGGCNB-UHFFFAOYSA-N
MW406.29 g/mol
LogP4.09
Rot. Bonds3

About 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide

2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide (PubChem CID 154585284) has the molecular formula C18H13Cl2N3O2S and a molecular weight of 406.29 g/mol. Its IUPAC name is 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide
PubChem CID154585284
Molecular FormulaC18H13Cl2N3O2S
Molecular Weight406.29 g/mol
Exact Mass405.01
IUPAC Name2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N3O2S/c1-10-15(18(25)23(22-10)12-5-3-2-4-6-12)17(26)21-16(24)13-8-7-11(19)9-14(13)20/h2-9,15H,1H3,(H,21,24,26)
InChIKeySFSGZHDEWGGCNB-UHFFFAOYSA-N
XLogP4.09
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide?
The IUPAC name of 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide (CID 154585284) is 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide is CC1=NN(c2ccccc2)C(=O)C1C(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide?
The InChIKey is SFSGZHDEWGGCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S/c1-10-15(18(25)23(22-10)12-5-3-2-4-6-12)17(26)21-16(24)13-8-7-11(19)9-14(13)20/h2-9,15H,1H3,(H,21,24,26).
What are the key properties of 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide?
2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide has a molecular weight of 406.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carbothioyl)benzamide is sourced from PubChem (CID 154585284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).