4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid

C26H17FN4O4 — CID 155806387

IUPAC4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3F)c(-c3cc4ccccc4oc3=O)n2)cc1
InChIInChI=1S/C26H17FN4O4/c27-21-6-2-3-7-22(21)29-28-14-18-15-31(19-11-9-16(10-12-19)25(32)33)30-24(18)20-13-17-5-1-4-8-23(17)35-26(20)34/h1-15,29H,(H,32,33)/b28-14+
InChIKeyBIOFHYHHPWKLEU-CCVNUDIWSA-N
MW468.44 g/mol
LogP4.93
Rot. Bonds6

About 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid

4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid (PubChem CID 155806387) has the molecular formula C26H17FN4O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
PubChem CID155806387
Molecular FormulaC26H17FN4O4
Molecular Weight468.44 g/mol
Exact Mass468.12
IUPAC Name4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3F)c(-c3cc4ccccc4oc3=O)n2)cc1
InChIInChI=1S/C26H17FN4O4/c27-21-6-2-3-7-22(21)29-28-14-18-15-31(19-11-9-16(10-12-19)25(32)33)30-24(18)20-13-17-5-1-4-8-23(17)35-26(20)34/h1-15,29H,(H,32,33)/b28-14+
InChIKeyBIOFHYHHPWKLEU-CCVNUDIWSA-N
XLogP4.93
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid (CID 155806387) is 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3F)c(-c3cc4ccccc4oc3=O)n2)cc1.
What is the InChIKey of 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
The InChIKey is BIOFHYHHPWKLEU-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H17FN4O4/c27-21-6-2-3-7-22(21)29-28-14-18-15-31(19-11-9-16(10-12-19)25(32)33)30-24(18)20-13-17-5-1-4-8-23(17)35-26(20)34/h1-15,29H,(H,32,33)/b28-14+.
What are the key properties of 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid?
4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid has a molecular weight of 468.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-(2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155806387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).