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

C29H27N3O3 — CID 46150614

IUPAC[3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(C2CC2)nn1-c1ccccc1C
InChIInChI=1S/C29H27N3O3/c1-19-8-6-7-11-25(19)32-29(35-20(2)33)27(28(31-32)23-12-13-23)22-14-16-24(17-15-22)30-26(34)18-21-9-4-3-5-10-21/h3-11,14-17,23H,12-13,18H2,1-2H3,(H,30,34)
InChIKeyPLJIMIFVGDMNHV-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.83
Rot. Bonds7

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

[3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 46150614) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is [3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
PubChem CID46150614
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name[3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(C2CC2)nn1-c1ccccc1C
InChIInChI=1S/C29H27N3O3/c1-19-8-6-7-11-25(19)32-29(35-20(2)33)27(28(31-32)23-12-13-23)22-14-16-24(17-15-22)30-26(34)18-21-9-4-3-5-10-21/h3-11,14-17,23H,12-13,18H2,1-2H3,(H,30,34)
InChIKeyPLJIMIFVGDMNHV-UHFFFAOYSA-N
XLogP5.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate (CID 46150614) is [3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(C2CC2)nn1-c1ccccc1C.
What is the InChIKey of [3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is PLJIMIFVGDMNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-19-8-6-7-11-25(19)32-29(35-20(2)33)27(28(31-32)23-12-13-23)22-14-16-24(17-15-22)30-26(34)18-21-9-4-3-5-10-21/h3-11,14-17,23H,12-13,18H2,1-2H3,(H,30,34).
What are the key properties of [3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
[3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 465.55 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46150614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).