ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate

C20H18N4O3S — CID 59001357

IUPACethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H18N4O3S/c1-2-27-19(26)16-13-17(24(23-16)15-11-7-4-8-12-15)21-20(28)22-18(25)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H2,21,22,25,28)
InChIKeyBEPQROXQYWBHBM-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.18
Rot. Bonds5

About ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate

ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate (PubChem CID 59001357) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
PubChem CID59001357
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Nameethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H18N4O3S/c1-2-27-19(26)16-13-17(24(23-16)15-11-7-4-8-12-15)21-20(28)22-18(25)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H2,21,22,25,28)
InChIKeyBEPQROXQYWBHBM-UHFFFAOYSA-N
XLogP3.18
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 23630616
ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 51999347
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 118497085
ethyl 5-[[2-chloro-5-[3-chloro-6-(methoxymethyl)-2-pyridinyl]benzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118497080
benzamido 5-methyl-1-phenylpyrazole-3-carboxylate
CID 5019720
(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate
CID 3246769
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121
ethyl 2-(benzoylcarbamothioylamino)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 53326794
ethyl 5-[[5-(6-amino-3-fluoro-2-pyridinyl)-2-chlorobenzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118456247

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate (CID 59001357) is ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=S)NC(=O)c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate?
The InChIKey is BEPQROXQYWBHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-2-27-19(26)16-13-17(24(23-16)15-11-7-4-8-12-15)21-20(28)22-18(25)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H2,21,22,25,28).
What are the key properties of ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate?
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 59001357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).