ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate

C13H12ClN3O2S — CID 146506946

IUPACethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-12(18)11-7-8-17(16-11)13(20)15-10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H,15,20)
InChIKeyJBVKWYFXRRHTIS-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.96
Rot. Bonds3

About ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate

ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate (PubChem CID 146506946) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate
PubChem CID146506946
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Nameethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(C(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-12(18)11-7-8-17(16-11)13(20)15-10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H,15,20)
InChIKeyJBVKWYFXRRHTIS-UHFFFAOYSA-N
XLogP2.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate (CID 146506946) is ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(C(=S)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate?
The InChIKey is JBVKWYFXRRHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-2-19-12(18)11-7-8-17(16-11)13(20)15-10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H,15,20).
What are the key properties of ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate?
ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate has a molecular weight of 309.78 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)carbamothioyl]pyrazole-3-carboxylate is sourced from PubChem (CID 146506946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).