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

C28H24FN3O3 — CID 42838049

IUPAC[3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(C2CC2)nn1-c1cccc(F)c1
InChIInChI=1S/C28H24FN3O3/c1-18(33)35-28-26(27(21-10-11-21)31-32(28)24-9-5-8-22(29)17-24)20-12-14-23(15-13-20)30-25(34)16-19-6-3-2-4-7-19/h2-9,12-15,17,21H,10-11,16H2,1H3,(H,30,34)
InChIKeyMUIIHQCMEYXWHH-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.66
Rot. Bonds7

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

[3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 42838049) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is [3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
PubChem CID42838049
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name[3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(C2CC2)nn1-c1cccc(F)c1
InChIInChI=1S/C28H24FN3O3/c1-18(33)35-28-26(27(21-10-11-21)31-32(28)24-9-5-8-22(29)17-24)20-12-14-23(15-13-20)30-25(34)16-19-6-3-2-4-7-19/h2-9,12-15,17,21H,10-11,16H2,1H3,(H,30,34)
InChIKeyMUIIHQCMEYXWHH-UHFFFAOYSA-N
XLogP5.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate (CID 42838049) is [3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(C2CC2)nn1-c1cccc(F)c1.
What is the InChIKey of [3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is MUIIHQCMEYXWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-18(33)35-28-26(27(21-10-11-21)31-32(28)24-9-5-8-22(29)17-24)20-12-14-23(15-13-20)30-25(34)16-19-6-3-2-4-7-19/h2-9,12-15,17,21H,10-11,16H2,1H3,(H,30,34).
What are the key properties of [3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
[3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 469.52 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-(3-fluorophenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 42838049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).