(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid

C17H16N4O4S — CID 124658278

IUPAC(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid
SMILESCCc1nnc(S/C(=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)O)o1
InChIInChI=1S/C17H16N4O4S/c1-3-14-18-19-17(25-14)26-13(16(23)24)9-12-10(2)20-21(15(12)22)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,23,24)/b13-9+/t12-/m1/s1
InChIKeyLHSIYCRIOJFXRP-AUWXEVLLSA-N
MW372.41 g/mol
LogP2.73
Rot. Bonds6

About (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid

(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid (PubChem CID 124658278) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid
PubChem CID124658278
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid
SMILESCCc1nnc(S/C(=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)O)o1
InChIInChI=1S/C17H16N4O4S/c1-3-14-18-19-17(25-14)26-13(16(23)24)9-12-10(2)20-21(15(12)22)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,23,24)/b13-9+/t12-/m1/s1
InChIKeyLHSIYCRIOJFXRP-AUWXEVLLSA-N
XLogP2.73
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid (CID 124658278) is (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid is CCc1nnc(S/C(=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)O)o1.
What is the InChIKey of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is LHSIYCRIOJFXRP-AUWXEVLLSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-3-14-18-19-17(25-14)26-13(16(23)24)9-12-10(2)20-21(15(12)22)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,23,24)/b13-9+/t12-/m1/s1.
What are the key properties of (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid?
(E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 372.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 124658278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).