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

C31H21ClFN3O5 — CID 46013685

IUPAC[3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1ccc(F)cc1
InChIInChI=1S/C31H21ClFN3O5/c1-18(37)41-31-28(19-6-11-22(12-7-19)34-30(38)24-4-2-3-5-25(24)32)29(20-8-15-26-27(16-20)40-17-39-26)35-36(31)23-13-9-21(33)10-14-23/h2-16H,17H2,1H3,(H,34,38)
InChIKeyXSEXWXMUNQCLQM-UHFFFAOYSA-N
MW569.98 g/mol
LogP6.91
Rot. Bonds6

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

[3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate (PubChem CID 46013685) has the molecular formula C31H21ClFN3O5 and a molecular weight of 569.98 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate
PubChem CID46013685
Molecular FormulaC31H21ClFN3O5
Molecular Weight569.98 g/mol
Exact Mass569.12
IUPAC Name[3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1ccc(F)cc1
InChIInChI=1S/C31H21ClFN3O5/c1-18(37)41-31-28(19-6-11-22(12-7-19)34-30(38)24-4-2-3-5-25(24)32)29(20-8-15-26-27(16-20)40-17-39-26)35-36(31)23-13-9-21(33)10-14-23/h2-16H,17H2,1H3,(H,34,38)
InChIKeyXSEXWXMUNQCLQM-UHFFFAOYSA-N
XLogP6.91
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.98
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate (CID 46013685) is [3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1ccc(F)cc1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The InChIKey is XSEXWXMUNQCLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClFN3O5/c1-18(37)41-31-28(19-6-11-22(12-7-19)34-30(38)24-4-2-3-5-25(24)32)29(20-8-15-26-27(16-20)40-17-39-26)35-36(31)23-13-9-21(33)10-14-23/h2-16H,17H2,1H3,(H,34,38).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
[3-(1,3-benzodioxol-5-yl)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate has a molecular weight of 569.98 g/mol, XLogP of 6.91, 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)-4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-(4-fluorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).