4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

C15H11Cl2N5OS — CID 3733370

IUPAC4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1C(c1cccc(Cl)c1Cl)C(C#N)C#N
InChIInChI=1S/C15H11Cl2N5OS/c1-7-11(14(23)22(21-7)15(20)24)12(8(5-18)6-19)9-3-2-4-10(16)13(9)17/h2-4,8,12,21H,1H3,(H2,20,24)
InChIKeyITBLGUROVBGOEW-UHFFFAOYSA-N
MW380.26 g/mol
LogP2.68
Rot. Bonds3

About 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 3733370) has the molecular formula C15H11Cl2N5OS and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID3733370
Molecular FormulaC15H11Cl2N5OS
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1C(c1cccc(Cl)c1Cl)C(C#N)C#N
InChIInChI=1S/C15H11Cl2N5OS/c1-7-11(14(23)22(21-7)15(20)24)12(8(5-18)6-19)9-3-2-4-10(16)13(9)17/h2-4,8,12,21H,1H3,(H2,20,24)
InChIKeyITBLGUROVBGOEW-UHFFFAOYSA-N
XLogP2.68
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 3733370) is 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1C(c1cccc(Cl)c1Cl)C(C#N)C#N.
What is the InChIKey of 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is ITBLGUROVBGOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N5OS/c1-7-11(14(23)22(21-7)15(20)24)12(8(5-18)6-19)9-3-2-4-10(16)13(9)17/h2-4,8,12,21H,1H3,(H2,20,24).
What are the key properties of 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 380.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dicyano-1-(2,3-dichlorophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 3733370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).