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

C28H24FN3O3 — CID 46013332

IUPAC[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C2CC2)nn1-c1cccc(C)c1
InChIInChI=1S/C28H24FN3O3/c1-17-4-3-5-24(16-17)32-28(35-18(2)33)25(26(31-32)20-6-7-20)19-10-14-23(15-11-19)30-27(34)21-8-12-22(29)13-9-21/h3-5,8-16,20H,6-7H2,1-2H3,(H,30,34)
InChIKeyJHFYHJILOCFKTR-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.04
Rot. Bonds6

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

[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 46013332) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
PubChem CID46013332
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C2CC2)nn1-c1cccc(C)c1
InChIInChI=1S/C28H24FN3O3/c1-17-4-3-5-24(16-17)32-28(35-18(2)33)25(26(31-32)20-6-7-20)19-10-14-23(15-11-19)30-27(34)21-8-12-22(29)13-9-21/h3-5,8-16,20H,6-7H2,1-2H3,(H,30,34)
InChIKeyJHFYHJILOCFKTR-UHFFFAOYSA-N
XLogP6.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate (CID 46013332) is [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C2CC2)nn1-c1cccc(C)c1.
What is the InChIKey of [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is JHFYHJILOCFKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-17-4-3-5-24(16-17)32-28(35-18(2)33)25(26(31-32)20-6-7-20)19-10-14-23(15-11-19)30-27(34)21-8-12-22(29)13-9-21/h3-5,8-16,20H,6-7H2,1-2H3,(H,30,34).
What are the key properties of [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?
[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 469.52 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).