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

C27H21F2N3O3 — CID 46013315

IUPAC[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C2CC2)nn1-c1cccc(F)c1
InChIInChI=1S/C27H21F2N3O3/c1-16(33)35-27-24(25(18-5-6-18)31-32(27)23-4-2-3-21(29)15-23)17-9-13-22(14-10-17)30-26(34)19-7-11-20(28)12-8-19/h2-4,7-15,18H,5-6H2,1H3,(H,30,34)
InChIKeyZTZYYLQEFNWCAT-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.87
Rot. Bonds6

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

[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate (PubChem CID 46013315) has the molecular formula C27H21F2N3O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
PubChem CID46013315
Molecular FormulaC27H21F2N3O3
Molecular Weight473.48 g/mol
Exact Mass473.16
IUPAC Name[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C2CC2)nn1-c1cccc(F)c1
InChIInChI=1S/C27H21F2N3O3/c1-16(33)35-27-24(25(18-5-6-18)31-32(27)23-4-2-3-21(29)15-23)17-9-13-22(14-10-17)30-26(34)19-7-11-20(28)12-8-19/h2-4,7-15,18H,5-6H2,1H3,(H,30,34)
InChIKeyZTZYYLQEFNWCAT-UHFFFAOYSA-N
XLogP5.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.87
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-fluorophenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate (CID 46013315) is [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(C2CC2)nn1-c1cccc(F)c1.
What is the InChIKey of [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate?
The InChIKey is ZTZYYLQEFNWCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3/c1-16(33)35-27-24(25(18-5-6-18)31-32(27)23-4-2-3-21(29)15-23)17-9-13-22(14-10-17)30-26(34)19-7-11-20(28)12-8-19/h2-4,7-15,18H,5-6H2,1H3,(H,30,34).
What are the key properties of [3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate?
[3-cyclopropyl-4-[4-[(4-fluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate has a molecular weight of 473.48 g/mol, XLogP of 5.87, 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-fluorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).