[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate

C32H21F4N3O5 — CID 46013684

IUPAC[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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(-c2ccc3c(c2)OCO3)nn1-c1ccc(F)cc1
InChIInChI=1S/C32H21F4N3O5/c1-18(40)44-31-28(19-4-11-24(12-5-19)37-30(41)20-2-7-22(8-3-20)32(34,35)36)29(21-6-15-26-27(16-21)43-17-42-26)38-39(31)25-13-9-23(33)10-14-25/h2-16H,17H2,1H3,(H,37,41)
InChIKeyQSBFIGYNISFWOW-UHFFFAOYSA-N
MW603.53 g/mol
LogP7.27
Rot. Bonds6

About [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate

[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 46013684) has the molecular formula C32H21F4N3O5 and a molecular weight of 603.53 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
PubChem CID46013684
Molecular FormulaC32H21F4N3O5
Molecular Weight603.53 g/mol
Exact Mass603.14
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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(-c2ccc3c(c2)OCO3)nn1-c1ccc(F)cc1
InChIInChI=1S/C32H21F4N3O5/c1-18(40)44-31-28(19-4-11-24(12-5-19)37-30(41)20-2-7-22(8-3-20)32(34,35)36)29(21-6-15-26-27(16-21)43-17-42-26)38-39(31)25-13-9-23(33)10-14-25/h2-16H,17H2,1H3,(H,37,41)
InChIKeyQSBFIGYNISFWOW-UHFFFAOYSA-N
XLogP7.27
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.53
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013691
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24717981
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 1029434
[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728
[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013787
[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 42838143
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013302
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[3-[3-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838104
[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838275
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate (CID 46013684) is [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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(-c2ccc3c(c2)OCO3)nn1-c1ccc(F)cc1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is QSBFIGYNISFWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F4N3O5/c1-18(40)44-31-28(19-4-11-24(12-5-19)37-30(41)20-2-7-22(8-3-20)32(34,35)36)29(21-6-15-26-27(16-21)43-17-42-26)38-39(31)25-13-9-23(33)10-14-25/h2-16H,17H2,1H3,(H,37,41).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 603.53 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).