2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid

C19H24N4O12S2 — CID 58716114

About 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid

2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid (PubChem CID 58716114) has the molecular formula C19H24N4O12S2 and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid
• PubChem CID: 58716114
• Molecular Formula: C19H24N4O12S2
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.08
• IUPAC Name: 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid
• SMILES: CCOC(=O)C1=NN(CCS(=O)(=O)O)C(=O)C1=CC=Cc1c(C(=O)OCC)[nH]n(CCS(=O)(=O)O)c1=O
• InChI: InChI=1S/C19H24N4O12S2/c1-3-34-18(26)14-12(16(24)22(20-14)8-10-36(28,29)30)6-5-7-13-15(19(27)35-4-2)21-23(17(13)25)9-11-37(31,32)33/h5-7,20H,3-4,8-11H2,1-2H3,(H,28,29,30)(H,31,32,33)
• InChIKey: TYAFZEHOBTYDCS-UHFFFAOYSA-N
• XLogP: -1.17
• TPSA: 231.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid?

The IUPAC name of 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid (CID 58716114) is 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid?

The canonical SMILES for 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid is CCOC(=O)C1=NN(CCS(=O)(=O)O)C(=O)C1=CC=Cc1c(C(=O)OCC)[nH]n(CCS(=O)(=O)O)c1=O.

What is the InChIKey of 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid?

The InChIKey is TYAFZEHOBTYDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O12S2/c1-3-34-18(26)14-12(16(24)22(20-14)8-10-36(28,29)30)6-5-7-13-15(19(27)35-4-2)21-23(17(13)25)9-11-37(31,32)33/h5-7,20H,3-4,8-11H2,1-2H3,(H,28,29,30)(H,31,32,33).

What are the key properties of 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid?

2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid has a molecular weight of 564.55 g/mol, XLogP of -1.17, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethoxycarbonyl-4-[3-[3-ethoxycarbonyl-5-oxo-1-(2-sulfoethyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]ethanesulfonic acid is sourced from PubChem (CID 58716114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).