[1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate

C26H21F2N3O3 — CID 46013732

IUPAC[1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1
InChIInChI=1S/C26H21F2N3O3/c1-3-23(33)29-21-12-6-17(7-13-21)24-25(18-4-8-19(27)9-5-18)30-31(26(24)34-16(2)32)22-14-10-20(28)11-15-22/h4-15H,3H2,1-2H3,(H,29,33)
InChIKeyICLCNKIYGKHYOR-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.76
Rot. Bonds6

About [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate

[1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013732) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013732
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name[1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1
InChIInChI=1S/C26H21F2N3O3/c1-3-23(33)29-21-12-6-17(7-13-21)24-25(18-4-8-19(27)9-5-18)30-31(26(24)34-16(2)32)22-14-10-20(28)11-15-22/h4-15H,3H2,1-2H3,(H,29,33)
InChIKeyICLCNKIYGKHYOR-UHFFFAOYSA-N
XLogP5.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-Dimethoxyphenyl)-4-(4-acetamidophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-YL acetate
CID 46013595
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-phenylbutanoate
CID 11966067
4-(4-Acetamidophenyl)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-5-YL acetate
CID 46013269
3-(3-Fluorophenyl)-1-phenyl-4-[4-(thiophene-2-amido)phenyl]-1H-pyrazol-5-YL acetate
CID 46013462
1-(4-Fluorophenyl)-3-(4-methylphenyl)-4-(4-propanamidophenyl)-1H-pyrazol-5-YL acetate
CID 46013535
1,3-Bis(4-fluorophenyl)-4-[4-(3-methylbutanamido)phenyl]-1H-pyrazol-5-YL acetate
CID 46013731
4-(4-Acetamidophenyl)-1-(3-fluorophenyl)-3-(propan-2-YL)-1H-pyrazol-5-YL acetate
CID 46013788
4-(4-Acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazol-5-YL acetate
CID 46013851
N-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide
CID 44291673
4-(4-Cyclopropaneamidophenyl)-3-(2-fluorophenyl)-1-phenyl-1H-pyrazol-5-YL acetate
CID 46013400
4-(4-Benzamidophenyl)-3-(3-fluorophenyl)-1-phenyl-1H-pyrazol-5-YL acetate
CID 46013463
1,3-Bis(4-fluorophenyl)-4-[4-(2-methylpropanamido)phenyl]-1H-pyrazol-5-YL acetate
CID 46013728

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (CID 46013732) is [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is CCC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1.
What is the InChIKey of [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is ICLCNKIYGKHYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c1-3-23(33)29-21-12-6-17(7-13-21)24-25(18-4-8-19(27)9-5-18)30-31(26(24)34-16(2)32)22-14-10-20(28)11-15-22/h4-15H,3H2,1-2H3,(H,29,33).
What are the key properties of [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
[1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 461.47 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(4-fluorophenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).