N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide

C24H18ClFN4O2 — CID 19578405

IUPACN-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C/c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C24H18ClFN4O2/c25-21-7-4-8-22(26)20(21)15-30-14-18(23(29-30)16-5-2-1-3-6-16)13-27-28-24(32)17-9-11-19(31)12-10-17/h1-14,31H,15H2,(H,28,32)/b27-13+
InChIKeyZKXIXVIKBNHKFP-UVHMKAGCSA-N
MW448.89 g/mol
LogP4.86
Rot. Bonds6

About N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide

N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 19578405) has the molecular formula C24H18ClFN4O2 and a molecular weight of 448.89 g/mol. Its IUPAC name is N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID19578405
Molecular FormulaC24H18ClFN4O2
Molecular Weight448.89 g/mol
Exact Mass448.11
IUPAC NameN-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
SMILESO=C(N/N=C/c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C24H18ClFN4O2/c25-21-7-4-8-22(26)20(21)15-30-14-18(23(29-30)16-5-2-1-3-6-16)13-27-28-24(32)17-9-11-19(31)12-10-17/h1-14,31H,15H2,(H,28,32)/b27-13+
InChIKeyZKXIXVIKBNHKFP-UVHMKAGCSA-N
XLogP4.86
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 6873601
N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5434372
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxamide
CID 4504148
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
N-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
CID 9236811
N-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9175064
3-[3-phenyl-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]pyrazol-1-yl]propanoic acid
CID 42559854
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9143206
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9147632

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide (CID 19578405) is N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide is O=C(N/N=C/c1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is ZKXIXVIKBNHKFP-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H18ClFN4O2/c25-21-7-4-8-22(26)20(21)15-30-14-18(23(29-30)16-5-2-1-3-6-16)13-27-28-24(32)17-9-11-19(31)12-10-17/h1-14,31H,15H2,(H,28,32)/b27-13+.
What are the key properties of N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide?
N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 448.89 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 19578405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).