ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate

C22H21FN4O3S — CID 121305826

IUPACethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCc2ccc(F)cc2)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H21FN4O3S/c1-2-30-21(29)18-14-24-27(13-12-15-8-10-17(23)11-9-15)19(18)25-22(31)26-20(28)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,25,26,28,31)
InChIKeyQIYDVHJPCZHKSV-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.57
Rot. Bonds7

About ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate

ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate (PubChem CID 121305826) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
PubChem CID121305826
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Nameethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCc2ccc(F)cc2)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H21FN4O3S/c1-2-30-21(29)18-14-24-27(13-12-15-8-10-17(23)11-9-15)19(18)25-22(31)26-20(28)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,25,26,28,31)
InChIKeyQIYDVHJPCZHKSV-UHFFFAOYSA-N
XLogP3.57
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]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

Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 44574689
ethyl 5-[(2-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
CID 872379
Ethyl 5-(benzylcarbamoylamino)-1-methylpyrazole-4-carboxylate
CID 44574654
Ethyl 5-benzamido-1-[2-(benzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 6620111
Ethyl 5-(3-fluorobenzamido)-1-[2-(3-fluorobenzoyloxy)ethyl]-1H-pyrazole-4-carboxylate
CID 12005147
5-(4-Methyl-benzoylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 719913
Ethyl 5-amino-1-benzoylpyrazole-4-carboxylate
CID 801218
methyl 3-amino-1-(2-fluorobenzoyl)-1H-pyrazole-4-carboxylate
CID 3237934
Ethyl 1-phenacyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-4-carboxylate
CID 137634962
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-phenacylpyrazole-4-carboxylate
CID 137646468
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-phenacylpyrazole-4-carboxylate
CID 137649049
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-phenacylpyrazole-4-carboxylate
CID 137655752

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate (CID 121305826) is ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCc2ccc(F)cc2)c1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate?
The InChIKey is QIYDVHJPCZHKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-2-30-21(29)18-14-24-27(13-12-15-8-10-17(23)11-9-15)19(18)25-22(31)26-20(28)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,25,26,28,31).
What are the key properties of ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate?
ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzoylcarbamothioylamino)-1-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 121305826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).