ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate

C13H11N3O2S — CID 44818413

IUPACethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1N=C=S
InChIInChI=1S/C13H11N3O2S/c1-2-18-13(17)11-8-15-16(12(11)14-9-19)10-6-4-3-5-7-10/h3-8H,2H2,1H3
InChIKeyKIUHUIJHWURBRZ-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.78
Rot. Bonds4

About ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate

ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate (PubChem CID 44818413) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
PubChem CID44818413
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Nameethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1N=C=S
InChIInChI=1S/C13H11N3O2S/c1-2-18-13(17)11-8-15-16(12(11)14-9-19)10-6-4-3-5-7-10/h3-8H,2H2,1H3
InChIKeyKIUHUIJHWURBRZ-UHFFFAOYSA-N
XLogP2.78
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 1-(4-nitrosophenyl)-5-phenylpyrazole-4-carboxylate
CID 89330391
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71568268
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
CID 161129346
ethyl 1-phenyl-5-[2-(4-propan-2-ylphenoxy)propanoylamino]pyrazole-4-carboxylate
CID 108761447
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71567630
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 5-[(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxylate
CID 5065328

Frequently Asked Questions

What is the IUPAC name of ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate (CID 44818413) is ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1N=C=S.
What is the InChIKey of ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate?
The InChIKey is KIUHUIJHWURBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-2-18-13(17)11-8-15-16(12(11)14-9-19)10-6-4-3-5-7-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate?
ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate has a molecular weight of 273.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 44818413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).