4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane

C19H20N4O6S — CID 173269693

IUPAC4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane
SMILESCC(=C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O)c1ccc(N)cc1C.N
InChIInChI=1S/C19H17N3O6S.H3N/c1-10-9-12(20)3-8-15(10)11(2)16-17(19(24)25)21-22(18(16)23)13-4-6-14(7-5-13)29(26,27)28;/h3-9H,20H2,1-2H3,(H,24,25)(H,26,27,28);1H3
InChIKeyDEJJYPVDPNENQU-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.25
Rot. Bonds4

About 4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane

4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane (PubChem CID 173269693) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane.

Molecular Properties

Compound Name4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane
PubChem CID173269693
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane
SMILESCC(=C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O)c1ccc(N)cc1C.N
InChIInChI=1S/C19H17N3O6S.H3N/c1-10-9-12(20)3-8-15(10)11(2)16-17(19(24)25)21-22(18(16)23)13-4-6-14(7-5-13)29(26,27)28;/h3-9H,20H2,1-2H3,(H,24,25)(H,26,27,28);1H3
InChIKeyDEJJYPVDPNENQU-UHFFFAOYSA-N
XLogP2.25
TPSA185.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane?
The IUPAC name of 4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane (CID 173269693) is 4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane.
What is the SMILES notation for 4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane?
The canonical SMILES for 4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane is CC(=C1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C(=O)O)c1ccc(N)cc1C.N.
What is the InChIKey of 4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane?
The InChIKey is DEJJYPVDPNENQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S.H3N/c1-10-9-12(20)3-8-15(10)11(2)16-17(19(24)25)21-22(18(16)23)13-4-6-14(7-5-13)29(26,27)28;/h3-9H,20H2,1-2H3,(H,24,25)(H,26,27,28);1H3.
What are the key properties of 4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane?
4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane has a molecular weight of 432.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-2-methylphenyl)ethylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;azane is sourced from PubChem (CID 173269693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).