methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate

C22H24N4O3 — CID 52906026

IUPACmethyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-15-5-7-16(8-6-15)19-13-26(24-21(19)25(2)3)14-20(27)23-18-11-9-17(10-12-18)22(28)29-4/h5-13H,14H2,1-4H3,(H,23,27)
InChIKeyYSXPQDPHZUXSIH-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.35
Rot. Bonds6

About methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 52906026) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate
PubChem CID52906026
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-15-5-7-16(8-6-15)19-13-26(24-21(19)25(2)3)14-20(27)23-18-11-9-17(10-12-18)22(28)29-4/h5-13H,14H2,1-4H3,(H,23,27)
InChIKeyYSXPQDPHZUXSIH-UHFFFAOYSA-N
XLogP3.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate 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 methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate (CID 52906026) is methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is YSXPQDPHZUXSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-5-7-16(8-6-15)19-13-26(24-21(19)25(2)3)14-20(27)23-18-11-9-17(10-12-18)22(28)29-4/h5-13H,14H2,1-4H3,(H,23,27).
What are the key properties of methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 52906026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).