2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide

C18H14ClF2N3O4 — CID 155737882

IUPAC2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide
SMILESCc1ccc(-c2[nH]nc(-c3ccc(Cl)c(O)c3F)c2CC(=O)NO)c(F)c1O
InChIInChI=1S/C18H14ClF2N3O4/c1-7-2-3-8(13(20)17(7)26)15-10(6-12(25)24-28)16(23-22-15)9-4-5-11(19)18(27)14(9)21/h2-5,26-28H,6H2,1H3,(H,22,23)(H,24,25)
InChIKeyUKCNEMTWGBCJGQ-UHFFFAOYSA-N
MW409.78 g/mol
LogP3.44
Rot. Bonds4

About 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide

2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide (PubChem CID 155737882) has the molecular formula C18H14ClF2N3O4 and a molecular weight of 409.78 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide
PubChem CID155737882
Molecular FormulaC18H14ClF2N3O4
Molecular Weight409.78 g/mol
Exact Mass409.06
IUPAC Name2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide
SMILESCc1ccc(-c2[nH]nc(-c3ccc(Cl)c(O)c3F)c2CC(=O)NO)c(F)c1O
InChIInChI=1S/C18H14ClF2N3O4/c1-7-2-3-8(13(20)17(7)26)15-10(6-12(25)24-28)16(23-22-15)9-4-5-11(19)18(27)14(9)21/h2-5,26-28H,6H2,1H3,(H,22,23)(H,24,25)
InChIKeyUKCNEMTWGBCJGQ-UHFFFAOYSA-N
XLogP3.44
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 53.44
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide (CID 155737882) is 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide is Cc1ccc(-c2[nH]nc(-c3ccc(Cl)c(O)c3F)c2CC(=O)NO)c(F)c1O.
What is the InChIKey of 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide?
The InChIKey is UKCNEMTWGBCJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O4/c1-7-2-3-8(13(20)17(7)26)15-10(6-12(25)24-28)16(23-22-15)9-4-5-11(19)18(27)14(9)21/h2-5,26-28H,6H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide?
2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide has a molecular weight of 409.78 g/mol, XLogP of 3.44, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-fluoro-3-hydroxyphenyl)-5-(2-fluoro-3-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]-N-hydroxyacetamide is sourced from PubChem (CID 155737882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).