5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid

C21H19N3O5 — CID 2921369

IUPAC5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC1=NN(c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H19N3O5/c1-12-18(8-13-4-6-16(7-5-13)23(2)3)19(25)24(22-12)17-10-14(20(26)27)9-15(11-17)21(28)29/h4-11H,1-3H3,(H,26,27)(H,28,29)
InChIKeyHEIBIWZLPGRPMB-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.96
Rot. Bonds5

About 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 2921369) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID2921369
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC1=NN(c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H19N3O5/c1-12-18(8-13-4-6-16(7-5-13)23(2)3)19(25)24(22-12)17-10-14(20(26)27)9-15(11-17)21(28)29/h4-11H,1-3H3,(H,26,27)(H,28,29)
InChIKeyHEIBIWZLPGRPMB-UHFFFAOYSA-N
XLogP2.96
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 2921369) is 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid is CC1=NN(c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)C1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is HEIBIWZLPGRPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-12-18(8-13-4-6-16(7-5-13)23(2)3)19(25)24(22-12)17-10-14(20(26)27)9-15(11-17)21(28)29/h4-11H,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2921369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).