[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate

C27H23F2N3O3 — CID 46013728

IUPAC[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C(C)C)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C27H23F2N3O3/c1-16(2)26(34)30-22-12-6-18(7-13-22)24-25(19-4-8-20(28)9-5-19)31-32(27(24)35-17(3)33)23-14-10-21(29)11-15-23/h4-16H,1-3H3,(H,30,34)
InChIKeyIXEMMOBJKXLXBL-UHFFFAOYSA-N
MW475.50 g/mol
LogP6.00
Rot. Bonds6

About [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate

[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013728) has the molecular formula C27H23F2N3O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013728
Molecular FormulaC27H23F2N3O3
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C(C)C)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C27H23F2N3O3/c1-16(2)26(34)30-22-12-6-18(7-13-22)24-25(19-4-8-20(28)9-5-19)31-32(27(24)35-17(3)33)23-14-10-21(29)11-15-23/h4-16H,1-3H3,(H,30,34)
InChIKeyIXEMMOBJKXLXBL-UHFFFAOYSA-N
XLogP6.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)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

[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 42838137
[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 42838411
[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 42837976
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013691
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684
[3-[3-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838104
[3-(3-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013459
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013456

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate (CID 46013728) is [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)C(C)C)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is IXEMMOBJKXLXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O3/c1-16(2)26(34)30-22-12-6-18(7-13-22)24-25(19-4-8-20(28)9-5-19)31-32(27(24)35-17(3)33)23-14-10-21(29)11-15-23/h4-16H,1-3H3,(H,30,34).
What are the key properties of [1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate?
[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 475.50 g/mol, XLogP of 6.00, 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-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).