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

C20H19N3O6 — CID 2886696

IUPAC4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C20H19N3O6/c1-29-16-8-4-13(5-9-16)17-12-18(14-2-6-15(7-3-14)23(27)28)22(21-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)
InChIKeyCGENIAMKIYHNNQ-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.15
Rot. Bonds7

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

4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 2886696) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID2886696
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C20H19N3O6/c1-29-16-8-4-13(5-9-16)17-12-18(14-2-6-15(7-3-14)23(27)28)22(21-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)
InChIKeyCGENIAMKIYHNNQ-UHFFFAOYSA-N
XLogP3.15
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-3-(4-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-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 2886696) is 4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is CGENIAMKIYHNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-29-16-8-4-13(5-9-16)17-12-18(14-2-6-15(7-3-14)23(27)28)22(21-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26).
What are the key properties of 4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 397.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2886696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).