ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate

C19H21N5O6S — CID 118368037

IUPACethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NCCCNC(=O)c2cc(-c3ccccc3)on2)[nH]n1
InChIInChI=1S/C19H21N5O6S/c1-2-29-19(26)15-12-17(23-22-15)31(27,28)21-10-6-9-20-18(25)14-11-16(30-24-14)13-7-4-3-5-8-13/h3-5,7-8,11-12,21H,2,6,9-10H2,1H3,(H,20,25)(H,22,23)
InChIKeyALOSQTWAESMXSU-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.34
Rot. Bonds10

About ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate

ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate (PubChem CID 118368037) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate
PubChem CID118368037
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Nameethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NCCCNC(=O)c2cc(-c3ccccc3)on2)[nH]n1
InChIInChI=1S/C19H21N5O6S/c1-2-29-19(26)15-12-17(23-22-15)31(27,28)21-10-6-9-20-18(25)14-11-16(30-24-14)13-7-4-3-5-8-13/h3-5,7-8,11-12,21H,2,6,9-10H2,1H3,(H,20,25)(H,22,23)
InChIKeyALOSQTWAESMXSU-UHFFFAOYSA-N
XLogP1.34
TPSA156.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate (CID 118368037) is ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(S(=O)(=O)NCCCNC(=O)c2cc(-c3ccccc3)on2)[nH]n1.
What is the InChIKey of ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate?
The InChIKey is ALOSQTWAESMXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-2-29-19(26)15-12-17(23-22-15)31(27,28)21-10-6-9-20-18(25)14-11-16(30-24-14)13-7-4-3-5-8-13/h3-5,7-8,11-12,21H,2,6,9-10H2,1H3,(H,20,25)(H,22,23).
What are the key properties of ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate?
ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate has a molecular weight of 447.47 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]propylsulfamoyl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 118368037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).