dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

C29H22K2N4O12S2 — CID 59109490

IUPACdipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESCCOC(=O)c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1CCC=C/C=C1\C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C(=O)C#CO.[K+].[K+]
InChIInChI=1S/C29H24N4O12S2.2K/c1-2-45-29(38)26-23(28(37)33(31-26)19-10-14-21(15-11-19)47(42,43)44)7-5-3-4-6-22-25(24(35)16-17-34)30-32(27(22)36)18-8-12-20(13-9-18)46(39,40)41;;/h3-4,6,8-15,31,34H,2,5,7H2,1H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b4-3?,22-6-;;
InChIKeyDMRVKWUERIRPQE-JVOPXJSFSA-L
MW760.84 g/mol
LogP-5.12
Rot. Bonds11

About dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 59109490) has the molecular formula C29H22K2N4O12S2 and a molecular weight of 760.84 g/mol. Its IUPAC name is dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

Compound Namedipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
PubChem CID59109490
Molecular FormulaC29H22K2N4O12S2
Molecular Weight760.84 g/mol
Exact Mass759.99
IUPAC Namedipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
SMILESCCOC(=O)c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1CCC=C/C=C1\C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C(=O)C#CO.[K+].[K+]
InChIInChI=1S/C29H24N4O12S2.2K/c1-2-45-29(38)26-23(28(37)33(31-26)19-10-14-21(15-11-19)47(42,43)44)7-5-3-4-6-22-25(24(35)16-17-34)30-32(27(22)36)18-8-12-20(13-9-18)46(39,40)41;;/h3-4,6,8-15,31,34H,2,5,7H2,1H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b4-3?,22-6-;;
InChIKeyDMRVKWUERIRPQE-JVOPXJSFSA-L
XLogP-5.12
TPSA248.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 5-5.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The IUPAC name of dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 59109490) is dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.
What is the SMILES notation for dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The canonical SMILES for dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is CCOC(=O)c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1CCC=C/C=C1\C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C(=O)C#CO.[K+].[K+].
What is the InChIKey of dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
The InChIKey is DMRVKWUERIRPQE-JVOPXJSFSA-L. The full InChI is InChI=1S/C29H24N4O12S2.2K/c1-2-45-29(38)26-23(28(37)33(31-26)19-10-14-21(15-11-19)47(42,43)44)7-5-3-4-6-22-25(24(35)16-17-34)30-32(27(22)36)18-8-12-20(13-9-18)46(39,40)41;;/h3-4,6,8-15,31,34H,2,5,7H2,1H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b4-3?,22-6-;;.
What are the key properties of dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?
dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 760.84 g/mol, XLogP of -5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[5-ethoxycarbonyl-4-[(5Z)-5-[3-(3-hydroxyprop-2-ynoyl)-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]pent-3-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 59109490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).