4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

C23H11N4O12S2-5 — CID 18724553

IUPAC4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\C=C\c1c(C(=O)[O-])nn(-c2ccc(S(=O)(=O)[O-])cc2)c1[O-]
InChIInChI=1S/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/p-5/b2-1+,17-3-
InChIKeyDUAPFKKDEHBNEJ-AZYLEGEESA-I
MW599.49 g/mol
LogP-2.79
Rot. Bonds8

About 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate

4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate (PubChem CID 18724553) has the molecular formula C23H11N4O12S2-5 and a molecular weight of 599.49 g/mol. Its IUPAC name is 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
PubChem CID18724553
Molecular FormulaC23H11N4O12S2-5
Molecular Weight599.49 g/mol
Exact Mass598.98
IUPAC Name4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\C=C\c1c(C(=O)[O-])nn(-c2ccc(S(=O)(=O)[O-])cc2)c1[O-]
InChIInChI=1S/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/p-5/b2-1+,17-3-
InChIKeyDUAPFKKDEHBNEJ-AZYLEGEESA-I
XLogP-2.79
TPSA268.21 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.49
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?
The IUPAC name of 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate (CID 18724553) is 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?
The canonical SMILES for 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\C=C\c1c(C(=O)[O-])nn(-c2ccc(S(=O)(=O)[O-])cc2)c1[O-].
What is the InChIKey of 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?
The InChIKey is DUAPFKKDEHBNEJ-AZYLEGEESA-I. The full InChI is InChI=1S/C23H16N4O12S2/c28-20-16(18(22(30)31)24-26(20)12-4-8-14(9-5-12)40(34,35)36)2-1-3-17-19(23(32)33)25-27(21(17)29)13-6-10-15(11-7-13)41(37,38)39/h1-11,28H,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/p-5/b2-1+,17-3-.
What are the key properties of 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate?
4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate has a molecular weight of 599.49 g/mol, XLogP of -2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 18724553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).