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

C28H25F2N3O3 — CID 46013731

IUPAC[1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)CC(C)C)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C28H25F2N3O3/c1-17(2)16-25(35)31-23-12-6-19(7-13-23)26-27(20-4-8-21(29)9-5-20)32-33(28(26)36-18(3)34)24-14-10-22(30)11-15-24/h4-15,17H,16H2,1-3H3,(H,31,35)
InChIKeyWJTLVJNBPUJWLS-UHFFFAOYSA-N
MW489.52 g/mol
LogP6.39
Rot. Bonds7

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

[1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013731) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is [1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013731
Molecular FormulaC28H25F2N3O3
Molecular Weight489.52 g/mol
Exact Mass489.19
IUPAC Name[1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)CC(C)C)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C28H25F2N3O3/c1-17(2)16-25(35)31-23-12-6-19(7-13-23)26-27(20-4-8-21(29)9-5-20)32-33(28(26)36-18(3)34)24-14-10-22(30)11-15-24/h4-15,17H,16H2,1-3H3,(H,31,35)
InChIKeyWJTLVJNBPUJWLS-UHFFFAOYSA-N
XLogP6.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluorobenzoate
CID 7202265
[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
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
3-(3-Methyl-5-phenoxy-1-phenyl-1H-pyrazol-4-YL)-N-phenylpropanamide
CID 46043084
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-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate (CID 46013731) is [1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)CC(C)C)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of [1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is WJTLVJNBPUJWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c1-17(2)16-25(35)31-23-12-6-19(7-13-23)26-27(20-4-8-21(29)9-5-20)32-33(28(26)36-18(3)34)24-14-10-22(30)11-15-24/h4-15,17H,16H2,1-3H3,(H,31,35).
What are the key properties of [1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate?
[1,3-bis(4-fluorophenyl)-4-[4-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 489.52 g/mol, XLogP of 6.39, 7 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-(3-methylbutanoylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).