[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate

C29H28FN3O3 — CID 46013381

IUPAC[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(CC(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C29H28FN3O3/c1-18(2)16-26-27(29(36-20(4)34)33(32-26)25-7-5-6-19(3)17-25)21-10-14-24(15-11-21)31-28(35)22-8-12-23(30)13-9-22/h5-15,17-18H,16H2,1-4H3,(H,31,35)
InChIKeyFYUMCCAYFLWBER-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.36
Rot. Bonds7

About [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate

[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate (PubChem CID 46013381) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate
PubChem CID46013381
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(CC(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C29H28FN3O3/c1-18(2)16-26-27(29(36-20(4)34)33(32-26)25-7-5-6-19(3)17-25)21-10-14-24(15-11-21)31-28(35)22-8-12-23(30)13-9-22/h5-15,17-18H,16H2,1-4H3,(H,31,35)
InChIKeyFYUMCCAYFLWBER-UHFFFAOYSA-N
XLogP6.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate (CID 46013381) is [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(CC(C)C)nn1-c1cccc(C)c1.
What is the InChIKey of [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate?
The InChIKey is FYUMCCAYFLWBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-18(2)16-26-27(29(36-20(4)34)33(32-26)25-7-5-6-19(3)17-25)21-10-14-24(15-11-21)31-28(35)22-8-12-23(30)13-9-22/h5-15,17-18H,16H2,1-4H3,(H,31,35).
What are the key properties of [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate?
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate has a molecular weight of 485.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).