ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate

C13H12ClN3O2S — CID 81499001

IUPACethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cl)cc2C(N)=S)c1
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-13(18)8-6-16-17(7-8)11-4-3-9(14)5-10(11)12(15)20/h3-7H,2H2,1H3,(H2,15,20)
InChIKeyPAZRIHGKUPYQEQ-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.34
Rot. Bonds4

About ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate

ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate (PubChem CID 81499001) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
PubChem CID81499001
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Nameethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cl)cc2C(N)=S)c1
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-13(18)8-6-16-17(7-8)11-4-3-9(14)5-10(11)12(15)20/h3-7H,2H2,1H3,(H2,15,20)
InChIKeyPAZRIHGKUPYQEQ-UHFFFAOYSA-N
XLogP2.34
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(E)-(carbamothioylhydrazinylidene)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxylate
CID 9581014
Ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 688690
1H-Pyrazole-4-carboxylic acid, 1-(2-methylphenyl)-, ethyl ester
CID 11229970
Ethyl 5-chloro-1-phenyl-1H-pyrazole-4-carboxylate
CID 13608341
Ethyl 1-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 13802157
Ethyl 1-(4-methylphenyl)pyrazole-4-carboxylate
CID 21628275
methyl 5-[(Z)-(carbamothioylhydrazinylidene)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxylate
CID 5704215
ethyl 1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 4282610
Ethyl 5-bromo-1-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 13802167
Ethyl 1-(4-chlorophenyl)-5-iodo-1H-pyrazole-4-carboxylate
CID 13802170
Methyl 5-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 13050496
5-amino-1-[2-(trifluoromethyl)-4-chlorophenyl]-1H-pyrazole-4-carboxylic acid, ethyl ester
CID 13654083

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate (CID 81499001) is ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(Cl)cc2C(N)=S)c1.
What is the InChIKey of ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate?
The InChIKey is PAZRIHGKUPYQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-2-19-13(18)8-6-16-17(7-8)11-4-3-9(14)5-10(11)12(15)20/h3-7H,2H2,1H3,(H2,15,20).
What are the key properties of ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate?
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate has a molecular weight of 309.78 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 81499001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).