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

C29H27F2N3O3 — CID 46013429

IUPAC[4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)CC(C)(C)C)cc2)c(-c2ccccc2F)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H27F2N3O3/c1-18(35)37-28-26(19-9-13-21(14-10-19)32-25(36)17-29(2,3)4)27(23-7-5-6-8-24(23)31)33-34(28)22-15-11-20(30)12-16-22/h5-16H,17H2,1-4H3,(H,32,36)
InChIKeyPPZBXHQABXEONU-UHFFFAOYSA-N
MW503.55 g/mol
LogP6.78
Rot. Bonds6

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

[4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate (PubChem CID 46013429) has the molecular formula C29H27F2N3O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is [4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate
PubChem CID46013429
Molecular FormulaC29H27F2N3O3
Molecular Weight503.55 g/mol
Exact Mass503.20
IUPAC Name[4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)CC(C)(C)C)cc2)c(-c2ccccc2F)nn1-c1ccc(F)cc1
InChIInChI=1S/C29H27F2N3O3/c1-18(35)37-28-26(19-9-13-21(14-10-19)32-25(36)17-29(2,3)4)27(23-7-5-6-8-24(23)31)33-34(28)22-15-11-20(30)12-16-22/h5-16H,17H2,1-4H3,(H,32,36)
InChIKeyPPZBXHQABXEONU-UHFFFAOYSA-N
XLogP6.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate (CID 46013429) is [4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)CC(C)(C)C)cc2)c(-c2ccccc2F)nn1-c1ccc(F)cc1.
What is the InChIKey of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The InChIKey is PPZBXHQABXEONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O3/c1-18(35)37-28-26(19-9-13-21(14-10-19)32-25(36)17-29(2,3)4)27(23-7-5-6-8-24(23)31)33-34(28)22-15-11-20(30)12-16-22/h5-16H,17H2,1-4H3,(H,32,36).
What are the key properties of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate has a molecular weight of 503.55 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,3-dimethylbutanoylamino)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).