4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C20H19N3O5 — CID 2770103

IUPAC4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H19N3O5/c1-13-5-7-14(8-6-13)17-12-18(15-3-2-4-16(11-15)23(27)28)22(21-17)19(24)9-10-20(25)26/h2-8,11,18H,9-10,12H2,1H3,(H,25,26)
InChIKeyWCKYYERUSYLGRB-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.45
Rot. Bonds6

About 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 2770103) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID2770103
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H19N3O5/c1-13-5-7-14(8-6-13)17-12-18(15-3-2-4-16(11-15)23(27)28)22(21-17)19(24)9-10-20(25)26/h2-8,11,18H,9-10,12H2,1H3,(H,25,26)
InChIKeyWCKYYERUSYLGRB-UHFFFAOYSA-N
XLogP3.45
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 2770103) is 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is WCKYYERUSYLGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13-5-7-14(8-6-13)17-12-18(15-3-2-4-16(11-15)23(27)28)22(21-17)19(24)9-10-20(25)26/h2-8,11,18H,9-10,12H2,1H3,(H,25,26).
What are the key properties of 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 381.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2770103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).