3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide

C25H21ClFN3O3 — CID 155397181

IUPAC3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide
SMILESO=C(CCc1c(-c2ccccc2)nn(Cc2ccc(Cl)c(O)c2F)c1-c1ccccc1)NO
InChIInChI=1S/C25H21ClFN3O3/c26-20-13-11-18(22(27)25(20)32)15-30-24(17-9-5-2-6-10-17)19(12-14-21(31)29-33)23(28-30)16-7-3-1-4-8-16/h1-11,13,32-33H,12,14-15H2,(H,29,31)
InChIKeyVSRDCXNBPHOPBY-UHFFFAOYSA-N
MW465.91 g/mol
LogP5.20
Rot. Bonds7

About 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide

3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide (PubChem CID 155397181) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide
PubChem CID155397181
Molecular FormulaC25H21ClFN3O3
Molecular Weight465.91 g/mol
Exact Mass465.13
IUPAC Name3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide
SMILESO=C(CCc1c(-c2ccccc2)nn(Cc2ccc(Cl)c(O)c2F)c1-c1ccccc1)NO
InChIInChI=1S/C25H21ClFN3O3/c26-20-13-11-18(22(27)25(20)32)15-30-24(17-9-5-2-6-10-17)19(12-14-21(31)29-33)23(28-30)16-7-3-1-4-8-16/h1-11,13,32-33H,12,14-15H2,(H,29,31)
InChIKeyVSRDCXNBPHOPBY-UHFFFAOYSA-N
XLogP5.20
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxyacetamide
CID 155397176
2-[5-(4-chloro-2-fluoro-3-hydroxyphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-hydroxyacetamide
CID 155737883
6-Chloro-3-[(4-ethyl-3,5-diphenylpyrazol-1-yl)methyl]-2-fluorophenol
CID 175772638

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide?
The IUPAC name of 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide (CID 155397181) is 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide.
What is the SMILES notation for 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide?
The canonical SMILES for 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide is O=C(CCc1c(-c2ccccc2)nn(Cc2ccc(Cl)c(O)c2F)c1-c1ccccc1)NO.
What is the InChIKey of 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide?
The InChIKey is VSRDCXNBPHOPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c26-20-13-11-18(22(27)25(20)32)15-30-24(17-9-5-2-6-10-17)19(12-14-21(31)29-33)23(28-30)16-7-3-1-4-8-16/h1-11,13,32-33H,12,14-15H2,(H,29,31).
What are the key properties of 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide?
3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide has a molecular weight of 465.91 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chloro-2-fluoro-3-hydroxyphenyl)methyl]-3,5-diphenylpyrazol-4-yl]-N-hydroxypropanamide is sourced from PubChem (CID 155397181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).