[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate

C21H23N3O2 — CID 46006700

IUPAC[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(N)cc2)c(C(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C21H23N3O2/c1-13(2)20-19(16-8-10-17(22)11-9-16)21(26-15(4)25)24(23-20)18-7-5-6-14(3)12-18/h5-13H,22H2,1-4H3
InChIKeyGYTCZFXEGLZWCL-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.48
Rot. Bonds4

About [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate

[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate (PubChem CID 46006700) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
PubChem CID46006700
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(N)cc2)c(C(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C21H23N3O2/c1-13(2)20-19(16-8-10-17(22)11-9-16)21(26-15(4)25)24(23-20)18-7-5-6-14(3)12-18/h5-13H,22H2,1-4H3
InChIKeyGYTCZFXEGLZWCL-UHFFFAOYSA-N
XLogP4.48
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The IUPAC name of [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate (CID 46006700) is [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The canonical SMILES for [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(N)cc2)c(C(C)C)nn1-c1cccc(C)c1.
What is the InChIKey of [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The InChIKey is GYTCZFXEGLZWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13(2)20-19(16-8-10-17(22)11-9-16)21(26-15(4)25)24(23-20)18-7-5-6-14(3)12-18/h5-13H,22H2,1-4H3.
What are the key properties of [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate has a molecular weight of 349.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate is sourced from PubChem (CID 46006700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).