[1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate

C29H26F3N3O3 — CID 46013794

IUPAC[1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C29H26F3N3O3/c1-17(2)26-25(28(38-19(4)36)35(34-26)24-7-5-6-18(3)16-24)20-10-14-23(15-11-20)33-27(37)21-8-12-22(13-9-21)29(30,31)32/h5-17H,1-4H3,(H,33,37)
InChIKeyRVOVTQFTDGLPTD-UHFFFAOYSA-N
MW521.54 g/mol
LogP7.17
Rot. Bonds6

About [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate

[1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 46013794) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
PubChem CID46013794
Molecular FormulaC29H26F3N3O3
Molecular Weight521.54 g/mol
Exact Mass521.19
IUPAC Name[1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C29H26F3N3O3/c1-17(2)26-25(28(38-19(4)36)35(34-26)24-7-5-6-18(3)16-24)20-10-14-23(15-11-20)33-27(37)21-8-12-22(13-9-21)29(30,31)32/h5-17H,1-4H3,(H,33,37)
InChIKeyRVOVTQFTDGLPTD-UHFFFAOYSA-N
XLogP7.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013787
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013776
[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013796
[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46006700
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013773
[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 46013384
[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013587
[1-phenyl-4-[4-[(2-phenylacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013781
[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 42838143
[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838229
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate (CID 46013794) is [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C(C)C)nn1-c1cccc(C)c1.
What is the InChIKey of [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is RVOVTQFTDGLPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c1-17(2)26-25(28(38-19(4)36)35(34-26)24-7-5-6-18(3)16-24)20-10-14-23(15-11-20)33-27(37)21-8-12-22(13-9-21)29(30,31)32/h5-17H,1-4H3,(H,33,37).
What are the key properties of [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
[1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 521.54 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).