[4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate

C30H22FN3O3 — CID 46013463

IUPAC[4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3)cc2)c(-c2cccc(F)c2)nn1-c1ccccc1
InChIInChI=1S/C30H22FN3O3/c1-20(35)37-30-27(21-15-17-25(18-16-21)32-29(36)22-9-4-2-5-10-22)28(23-11-8-12-24(31)19-23)33-34(30)26-13-6-3-7-14-26/h2-19H,1H3,(H,32,36)
InChIKeyMSUJILGKNQDNDQ-UHFFFAOYSA-N
MW491.52 g/mol
LogP6.52
Rot. Bonds6

About [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate

[4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate (PubChem CID 46013463) has the molecular formula C30H22FN3O3 and a molecular weight of 491.52 g/mol. Its IUPAC name is [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate
PubChem CID46013463
Molecular FormulaC30H22FN3O3
Molecular Weight491.52 g/mol
Exact Mass491.16
IUPAC Name[4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3)cc2)c(-c2cccc(F)c2)nn1-c1ccccc1
InChIInChI=1S/C30H22FN3O3/c1-20(35)37-30-27(21-15-17-25(18-16-21)32-29(36)22-9-4-2-5-10-22)28(23-11-8-12-24(31)19-23)33-34(30)26-13-6-3-7-14-26/h2-19H,1H3,(H,32,36)
InChIKeyMSUJILGKNQDNDQ-UHFFFAOYSA-N
XLogP6.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate (CID 46013463) is [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3)cc2)c(-c2cccc(F)c2)nn1-c1ccccc1.
What is the InChIKey of [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate?
The InChIKey is MSUJILGKNQDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN3O3/c1-20(35)37-30-27(21-15-17-25(18-16-21)32-29(36)22-9-4-2-5-10-22)28(23-11-8-12-24(31)19-23)33-34(30)26-13-6-3-7-14-26/h2-19H,1H3,(H,32,36).
What are the key properties of [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate?
[4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate has a molecular weight of 491.52 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzamidophenyl)-3-(3-fluorophenyl)-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).