4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

C15H12ClN5OS — CID 3738190

IUPAC4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C15H12ClN5OS/c1-8-12(14(22)21(20-8)15(19)23)13(10(6-17)7-18)9-2-4-11(16)5-3-9/h2-5,10,13,20H,1H3,(H2,19,23)
InChIKeyYRVZFEJUKBBRMC-UHFFFAOYSA-N
MW345.82 g/mol
LogP2.03
Rot. Bonds3

About 4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 3738190) has the molecular formula C15H12ClN5OS and a molecular weight of 345.82 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID3738190
Molecular FormulaC15H12ClN5OS
Molecular Weight345.82 g/mol
Exact Mass345.05
IUPAC Name4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C15H12ClN5OS/c1-8-12(14(22)21(20-8)15(19)23)13(10(6-17)7-18)9-2-4-11(16)5-3-9/h2-5,10,13,20H,1H3,(H2,19,23)
InChIKeyYRVZFEJUKBBRMC-UHFFFAOYSA-N
XLogP2.03
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 52.03
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-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 3738190) is 4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N.
What is the InChIKey of 4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is YRVZFEJUKBBRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5OS/c1-8-12(14(22)21(20-8)15(19)23)13(10(6-17)7-18)9-2-4-11(16)5-3-9/h2-5,10,13,20H,1H3,(H2,19,23).
What are the key properties of 4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 345.82 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 3738190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).