methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate

C14H16N4O3 — CID 115289802

IUPACmethyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(N)c1cnn(C)c1
InChIInChI=1S/C14H16N4O3/c1-18-8-9(7-16-18)12(15)13(19)17-11-6-4-3-5-10(11)14(20)21-2/h3-8,12H,15H2,1-2H3,(H,17,19)
InChIKeyCYKPULCRGDNSDE-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate

methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate (PubChem CID 115289802) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate
PubChem CID115289802
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(N)c1cnn(C)c1
InChIInChI=1S/C14H16N4O3/c1-18-8-9(7-16-18)12(15)13(19)17-11-6-4-3-5-10(11)14(20)21-2/h3-8,12H,15H2,1-2H3,(H,17,19)
InChIKeyCYKPULCRGDNSDE-UHFFFAOYSA-N
XLogP0.85
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-amino-2-(1-methylpyrazol-4-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

Related Compounds

2-amino-N-(2-hydroxyphenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290771
methyl 2-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43408015
2-amino-N-(1H-indazol-4-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290057
2-amino-N-(3-fluoro-4-pyridinyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 107594967
2-amino-2-(1-methylpyrazol-4-yl)-N-(5-methyl-2-pyridinyl)acetamide
CID 115289678
2-amino-N-(4-iodophenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289709
2-amino-N-(2,3-dihydro-1H-inden-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 107842800
methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
CID 76893535
methyl 2-[(2-fluoro-2-phenylacetyl)amino]benzoate
CID 10493506
2-amino-N-(3-iodophenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 113279787
2-amino-2-(1-methylpyrazol-4-yl)-N-quinolin-3-ylacetamide
CID 115289913
2-amino-N-(3,5-dimethylphenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289627

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate (CID 115289802) is methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(N)c1cnn(C)c1.
What is the InChIKey of methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate?
The InChIKey is CYKPULCRGDNSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-18-8-9(7-16-18)12(15)13(19)17-11-6-4-3-5-10(11)14(20)21-2/h3-8,12H,15H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate?
methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate has a molecular weight of 288.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 115289802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).