[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate

C26H22FN3O4 — CID 46013229

IUPAC[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccc(F)cc3)c(OC(C)=O)c2-c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C26H22FN3O4/c1-16(31)28-21-10-4-18(5-11-21)24-25(19-6-14-23(33-3)15-7-19)29-30(26(24)34-17(2)32)22-12-8-20(27)9-13-22/h4-15H,1-3H3,(H,28,31)
InChIKeyOGLOTCOWLJUZKB-UHFFFAOYSA-N
MW459.48 g/mol
LogP5.24
Rot. Bonds6

About [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate

[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate (PubChem CID 46013229) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
PubChem CID46013229
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccc(F)cc3)c(OC(C)=O)c2-c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C26H22FN3O4/c1-16(31)28-21-10-4-18(5-11-21)24-25(19-6-14-23(33-3)15-7-19)29-30(26(24)34-17(2)32)22-12-8-20(27)9-13-22/h4-15H,1-3H3,(H,28,31)
InChIKeyOGLOTCOWLJUZKB-UHFFFAOYSA-N
XLogP5.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 42838411
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013691
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013474
[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194
[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555
[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 42838137
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate (CID 46013229) is [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3ccc(F)cc3)c(OC(C)=O)c2-c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate?
The InChIKey is OGLOTCOWLJUZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-16(31)28-21-10-4-18(5-11-21)24-25(19-6-14-23(33-3)15-7-19)29-30(26(24)34-17(2)32)22-12-8-20(27)9-13-22/h4-15H,1-3H3,(H,28,31).
What are the key properties of [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate?
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate has a molecular weight of 459.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).