3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide

C26H17FN4O3 — CID 6900126

IUPAC3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
SMILESO=C(N/N=C/c1coc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H17FN4O3/c27-19-12-10-17(11-13-19)24-22(15-31(30-24)20-6-2-1-3-7-20)26(33)29-28-14-18-16-34-23-9-5-4-8-21(23)25(18)32/h1-16H,(H,29,33)/b28-14+
InChIKeyIHEHFNKVTIRBEP-CCVNUDIWSA-N
MW452.45 g/mol
LogP4.55
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide

3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide (PubChem CID 6900126) has the molecular formula C26H17FN4O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
PubChem CID6900126
Molecular FormulaC26H17FN4O3
Molecular Weight452.45 g/mol
Exact Mass452.13
IUPAC Name3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide
SMILESO=C(N/N=C/c1coc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H17FN4O3/c27-19-12-10-17(11-13-19)24-22(15-31(30-24)20-6-2-1-3-7-20)26(33)29-28-14-18-16-34-23-9-5-4-8-21(23)25(18)32/h1-16H,(H,29,33)/b28-14+
InChIKeyIHEHFNKVTIRBEP-CCVNUDIWSA-N
XLogP4.55
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide (CID 6900126) is 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide is O=C(N/N=C/c1coc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
The InChIKey is IHEHFNKVTIRBEP-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H17FN4O3/c27-19-12-10-17(11-13-19)24-22(15-31(30-24)20-6-2-1-3-7-20)26(33)29-28-14-18-16-34-23-9-5-4-8-21(23)25(18)32/h1-16H,(H,29,33)/b28-14+.
What are the key properties of 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide?
3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide has a molecular weight of 452.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 6900126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).