4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid

C23H16N2O3 — CID 52947200

IUPAC4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C23H16N2O3/c26-22-20(15-16-11-13-18(14-12-16)23(27)28)21(17-7-3-1-4-8-17)24-25(22)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b20-15-
InChIKeyCHKAOKYVRDJOKF-HKWRFOASSA-N
MW368.39 g/mol
LogP4.22
Rot. Bonds4

About 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid

4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid (PubChem CID 52947200) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid
PubChem CID52947200
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C23H16N2O3/c26-22-20(15-16-11-13-18(14-12-16)23(27)28)21(17-7-3-1-4-8-17)24-25(22)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b20-15-
InChIKeyCHKAOKYVRDJOKF-HKWRFOASSA-N
XLogP4.22
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid (CID 52947200) is 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid is O=C(O)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1.
What is the InChIKey of 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid?
The InChIKey is CHKAOKYVRDJOKF-HKWRFOASSA-N. The full InChI is InChI=1S/C23H16N2O3/c26-22-20(15-16-11-13-18(14-12-16)23(27)28)21(17-7-3-1-4-8-17)24-25(22)19-9-5-2-6-10-19/h1-15H,(H,27,28)/b20-15-.
What are the key properties of 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid?
4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]benzoic acid is sourced from PubChem (CID 52947200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).