ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate

C15H13N3O2S — CID 14052421

IUPACethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2nccc3ccccc23)c1=S
InChIInChI=1S/C15H13N3O2S/c1-2-20-15(19)12-9-17-18(14(12)21)13-11-6-4-3-5-10(11)7-8-16-13/h3-9,17H,2H2,1H3
InChIKeyKKQHAYSGDZYSAV-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.26
Rot. Bonds3

About ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate

ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate (PubChem CID 14052421) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate
PubChem CID14052421
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Nameethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2nccc3ccccc23)c1=S
InChIInChI=1S/C15H13N3O2S/c1-2-20-15(19)12-9-17-18(14(12)21)13-11-6-4-3-5-10(11)7-8-16-13/h3-9,17H,2H2,1H3
InChIKeyKKQHAYSGDZYSAV-UHFFFAOYSA-N
XLogP3.26
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.26
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

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1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate (CID 14052421) is ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2nccc3ccccc23)c1=S.
What is the InChIKey of ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate?
The InChIKey is KKQHAYSGDZYSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-20-15(19)12-9-17-18(14(12)21)13-11-6-4-3-5-10(11)7-8-16-13/h3-9,17H,2H2,1H3.
What are the key properties of ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate?
ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isoquinolin-1-yl-3-sulfanylidene-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 14052421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).