N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide

C23H17FN4O3 — CID 51060835

IUPACN-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(O)cc1O
InChIInChI=1S/C23H17FN4O3/c24-17-8-6-15(7-9-17)22-16(14-28(27-22)18-4-2-1-3-5-18)13-25-26-23(31)20-11-10-19(29)12-21(20)30/h1-14,29-30H,(H,26,31)/b25-13+
InChIKeyRYONLCDMDWPJPD-DHRITJCHSA-N
MW416.41 g/mol
LogP3.85
Rot. Bonds5

About N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide

N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide (PubChem CID 51060835) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide
PubChem CID51060835
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC NameN-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(O)cc1O
InChIInChI=1S/C23H17FN4O3/c24-17-8-6-15(7-9-17)22-16(14-28(27-22)18-4-2-1-3-5-18)13-25-26-23(31)20-11-10-19(29)12-21(20)30/h1-14,29-30H,(H,26,31)/b25-13+
InChIKeyRYONLCDMDWPJPD-DHRITJCHSA-N
XLogP3.85
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.85
H-Bond Donors ≤ 53
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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Related Compounds

1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenyl-1H-pyrazol-4-yl)ethanone
CID 692802
1-(5-ethyl-2,4-dihydroxyphenyl)-2-(1-phenyl-1H-pyrazol-4-yl)ethanone
CID 886358
N'-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-hydroxybenzohydrazide
CID 6890194
(2,4-dihydroxyphenyl)-[2-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 117967730
(2,4-dihydroxyphenyl)-[6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 117971101
N-benzyl-2,4-dihydroxy-N-[4-(4-methylpyridazin-3-yl)phenyl]benzamide
CID 117972618
(E)-1-(2,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 6147802
(E)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 57392482
N-[4-(dimethylcarbamoyl)phenyl]-2,4-dihydroxy-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 127024786
2,4-dihydroxy-N-[4-(4-methylpyridazin-3-yl)phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 127035208
N-hexyl-2,4-dihydroxy-N-methyl-5-[2-(2-methylphenyl)pyrazol-3-yl]benzamide
CID 137303063
(E)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 24813410

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide?
The IUPAC name of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide (CID 51060835) is N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide.
What is the SMILES notation for N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide?
The canonical SMILES for N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(O)cc1O.
What is the InChIKey of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide?
The InChIKey is RYONLCDMDWPJPD-DHRITJCHSA-N. The full InChI is InChI=1S/C23H17FN4O3/c24-17-8-6-15(7-9-17)22-16(14-28(27-22)18-4-2-1-3-5-18)13-25-26-23(31)20-11-10-19(29)12-21(20)30/h1-14,29-30H,(H,26,31)/b25-13+.
What are the key properties of N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide?
N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide has a molecular weight of 416.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2,4-dihydroxybenzamide is sourced from PubChem (CID 51060835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).