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

C28H24FN3O3 — CID 46013284

IUPAC[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3F)cc2)c(C2CC2)nn1-c1ccc(C)cc1
InChIInChI=1S/C28H24FN3O3/c1-17-7-15-22(16-8-17)32-28(35-18(2)33)25(26(31-32)20-9-10-20)19-11-13-21(14-12-19)30-27(34)23-5-3-4-6-24(23)29/h3-8,11-16,20H,9-10H2,1-2H3,(H,30,34)
InChIKeyVGWFTIJZWISWQV-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.04
Rot. Bonds6

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

[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 46013284) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is [3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
PubChem CID46013284
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3F)cc2)c(C2CC2)nn1-c1ccc(C)cc1
InChIInChI=1S/C28H24FN3O3/c1-17-7-15-22(16-8-17)32-28(35-18(2)33)25(26(31-32)20-9-10-20)19-11-13-21(14-12-19)30-27(34)23-5-3-4-6-24(23)29/h3-8,11-16,20H,9-10H2,1-2H3,(H,30,34)
InChIKeyVGWFTIJZWISWQV-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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Related Compounds

[4-[4-[(2-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013337
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013456
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013302
[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838023
[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46013315
[3-(3-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013459
[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013339
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013474
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
CID 42838036
[3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46150614
2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3368947
[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013421

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate (CID 46013284) is [3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3F)cc2)c(C2CC2)nn1-c1ccc(C)cc1.
What is the InChIKey of [3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is VGWFTIJZWISWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-17-7-15-22(16-8-17)32-28(35-18(2)33)25(26(31-32)20-9-10-20)19-11-13-21(14-12-19)30-27(34)23-5-3-4-6-24(23)29/h3-8,11-16,20H,9-10H2,1-2H3,(H,30,34).
What are the key properties of [3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?
[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-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-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).