ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate

C16H14ClN3O4S — CID 3774578

IUPACethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NS(=O)(=O)c1cccc2cccc(Cl)c12
InChIInChI=1S/C16H14ClN3O4S/c1-2-24-16(21)11-9-18-19-15(11)20-25(22,23)13-8-4-6-10-5-3-7-12(17)14(10)13/h3-9H,2H2,1H3,(H2,18,19,20)
InChIKeyFECWTGPWPUKIEY-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.19
Rot. Bonds5

About ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate

ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate (PubChem CID 3774578) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate
PubChem CID3774578
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Nameethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NS(=O)(=O)c1cccc2cccc(Cl)c12
InChIInChI=1S/C16H14ClN3O4S/c1-2-24-16(21)11-9-18-19-15(11)20-25(22,23)13-8-4-6-10-5-3-7-12(17)14(10)13/h3-9H,2H2,1H3,(H2,18,19,20)
InChIKeyFECWTGPWPUKIEY-UHFFFAOYSA-N
XLogP3.19
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 5-(butan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
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ethyl 5-(2-methylbutan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60713518
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ethyl 5-[(4-methylphenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate (CID 3774578) is ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NS(=O)(=O)c1cccc2cccc(Cl)c12.
What is the InChIKey of ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is FECWTGPWPUKIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-2-24-16(21)11-9-18-19-15(11)20-25(22,23)13-8-4-6-10-5-3-7-12(17)14(10)13/h3-9H,2H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 379.83 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(8-chloronaphthalen-1-yl)sulfonylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 3774578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).