ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate

C13H12BrN3O2S — CID 82804968

IUPACethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C13H12BrN3O2S/c1-2-19-13(18)9-6-16-17(7-9)11-4-3-8(12(15)20)5-10(11)14/h3-7H,2H2,1H3,(H2,15,20)
InChIKeyQQZDOTTWDDJCBR-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.45
Rot. Bonds4

About ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate

ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate (PubChem CID 82804968) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
PubChem CID82804968
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Nameethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(N)=S)cc2Br)c1
InChIInChI=1S/C13H12BrN3O2S/c1-2-19-13(18)9-6-16-17(7-9)11-4-3-8(12(15)20)5-10(11)14/h3-7H,2H2,1H3,(H2,15,20)
InChIKeyQQZDOTTWDDJCBR-UHFFFAOYSA-N
XLogP2.45
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-Pyrazole-4-carboxylic acid, 1-(2-methylphenyl)-, ethyl ester
CID 11229970
Ethyl 1-(4-methylphenyl)pyrazole-4-carboxylate
CID 21628275
Ethyl 5-bromo-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-4-carboxylate
CID 13802166
Ethyl 5-bromo-1-phenyl-1H-pyrazole-4-carboxylate
CID 13802165
(2-Amino-2-oxoethyl) 1-(3-bromophenyl)pyrazole-4-carboxylate
CID 53599498
Ethyl 1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-4-carboxylate
CID 44818852
Ethyl 3-bromo-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 121002638
Ethyl 1-(4-ethyl-3-fluorophenyl)pyrazole-4-carboxylate
CID 130252909
Ethyl 1-(4-bromo-3-fluorophenyl)pyrazole-4-carboxylate
CID 134431027
Ethyl 1-(3-fluoro-4-methylphenyl)pyrazole-4-carboxylate
CID 134431028
Ethyl 5-bromo-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 138591660
Ethyl 1-(3-bromophenyl)-5-fluoro-1H-pyrazole-4-carboxylate
CID 141657045

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate (CID 82804968) is ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(N)=S)cc2Br)c1.
What is the InChIKey of ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate?
The InChIKey is QQZDOTTWDDJCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-2-19-13(18)9-6-16-17(7-9)11-4-3-8(12(15)20)5-10(11)14/h3-7H,2H2,1H3,(H2,15,20).
What are the key properties of ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate?
ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 82804968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).