1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone

C19H21N3O3 — CID 127032173

IUPAC1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone
SMILESCOc1ccc(NCC(=O)N2N=C(C)CC2c2ccccc2O)cc1
InChIInChI=1S/C19H21N3O3/c1-13-11-17(16-5-3-4-6-18(16)23)22(21-13)19(24)12-20-14-7-9-15(25-2)10-8-14/h3-10,17,20,23H,11-12H2,1-2H3
InChIKeyRUDVJTKYGVAERK-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.16
Rot. Bonds5

About 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone

1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone (PubChem CID 127032173) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone
PubChem CID127032173
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone
SMILESCOc1ccc(NCC(=O)N2N=C(C)CC2c2ccccc2O)cc1
InChIInChI=1S/C19H21N3O3/c1-13-11-17(16-5-3-4-6-18(16)23)22(21-13)19(24)12-20-14-7-9-15(25-2)10-8-14/h3-10,17,20,23H,11-12H2,1-2H3
InChIKeyRUDVJTKYGVAERK-UHFFFAOYSA-N
XLogP3.16
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone?
The IUPAC name of 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone (CID 127032173) is 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone.
What is the SMILES notation for 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone?
The canonical SMILES for 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone is COc1ccc(NCC(=O)N2N=C(C)CC2c2ccccc2O)cc1.
What is the InChIKey of 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone?
The InChIKey is RUDVJTKYGVAERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-11-17(16-5-3-4-6-18(16)23)22(21-13)19(24)12-20-14-7-9-15(25-2)10-8-14/h3-10,17,20,23H,11-12H2,1-2H3.
What are the key properties of 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone?
1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone has a molecular weight of 339.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-2-(4-methoxyanilino)ethanone is sourced from PubChem (CID 127032173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).