2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride

C29H20ClFN2O2 — CID 11698710

IUPAC2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride
SMILESO=C(F)c1ccccc1OCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C29H20ClFN2O2/c30-22-17-15-20(16-18-22)27-25(19-35-26-14-8-7-13-24(26)29(31)34)33(23-11-5-2-6-12-23)32-28(27)21-9-3-1-4-10-21/h1-18H,19H2
InChIKeyKOGZETWLTBGNPM-UHFFFAOYSA-N
MW482.94 g/mol
LogP7.55
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride

2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride (PubChem CID 11698710) has the molecular formula C29H20ClFN2O2 and a molecular weight of 482.94 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride
PubChem CID11698710
Molecular FormulaC29H20ClFN2O2
Molecular Weight482.94 g/mol
Exact Mass482.12
IUPAC Name2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride
SMILESO=C(F)c1ccccc1OCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C29H20ClFN2O2/c30-22-17-15-20(16-18-22)27-25(19-35-26-14-8-7-13-24(26)29(31)34)33(23-11-5-2-6-12-23)32-28(27)21-9-3-1-4-10-21/h1-18H,19H2
InChIKeyKOGZETWLTBGNPM-UHFFFAOYSA-N
XLogP7.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.94
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chlorophenyl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 155516566
7-[2-[5-(4-Chlorophenyl)-1-phenylpyrazol-3-yl]phenoxy]heptanoic acid
CID 71567248
Ethyl 5-[(2-formylphenoxy)methyl]-1,3-diphenylpyrazole-4-carboxylate
CID 122186180
2-((4-Chlorobenzyl)oxy)-N'-((3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-YL)methylene)benzohydrazide
CID 51061001
2-((4-Chlorobenzyl)oxy)-N'-((3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-YL)methylene)benzohydrazide
CID 51061040
4-(4-Chlorobenzoyl)-3-methyl-1-phenyl-1H-pyrazol-5-yl 4-chlorobenzoate
CID 12868617
Benzyl 4-[[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 57458205
[2-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-phenylmethanone
CID 57458209
[3-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-phenylmethanone
CID 57458211
Ethyl 1-(3-chlorophenyl)-5-(3-fluoro-5-methoxyphenyl)-1H-pyrazole-3-carboxylate
CID 58277317
Ethyl 1-(3-Chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxylate
CID 58277354
Ethyl 1-(3-chloro-4-fluorophenyl)-5-(3-fluoro-5-methoxyphenyl)-1H-pyrazole-3-carboxylate
CID 58277458

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride?
The IUPAC name of 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride (CID 11698710) is 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride is O=C(F)c1ccccc1OCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride?
The InChIKey is KOGZETWLTBGNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClFN2O2/c30-22-17-15-20(16-18-22)27-25(19-35-26-14-8-7-13-24(26)29(31)34)33(23-11-5-2-6-12-23)32-28(27)21-9-3-1-4-10-21/h1-18H,19H2.
What are the key properties of 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride?
2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride has a molecular weight of 482.94 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-2,5-diphenylpyrazol-3-yl]methoxy]benzoyl fluoride is sourced from PubChem (CID 11698710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).