4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid

C21H22N2O3 — CID 21215071

IUPAC4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid
SMILESCC1NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-13(2)16-6-4-15(5-7-16)12-19-14(3)22-23(20(19)24)18-10-8-17(9-11-18)21(25)26/h4-14,22H,1-3H3,(H,25,26)/b19-12+
InChIKeyDUBJDYMLLQRZGT-XDHOZWIPSA-N
MW350.42 g/mol
LogP3.83
Rot. Bonds4

About 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid

4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid (PubChem CID 21215071) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid
PubChem CID21215071
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid
SMILESCC1NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-13(2)16-6-4-15(5-7-16)12-19-14(3)22-23(20(19)24)18-10-8-17(9-11-18)21(25)26/h4-14,22H,1-3H3,(H,25,26)/b19-12+
InChIKeyDUBJDYMLLQRZGT-XDHOZWIPSA-N
XLogP3.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid (CID 21215071) is 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid is CC1NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(C(C)C)cc1.
What is the InChIKey of 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid?
The InChIKey is DUBJDYMLLQRZGT-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(2)16-6-4-15(5-7-16)12-19-14(3)22-23(20(19)24)18-10-8-17(9-11-18)21(25)26/h4-14,22H,1-3H3,(H,25,26)/b19-12+.
What are the key properties of 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid?
4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-3-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 21215071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).