methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate

C15H20N4O2 — CID 79231109

IUPACmethyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCc1c(C)nn(C)c1C
InChIInChI=1S/C15H20N4O2/c1-9-13(10(2)19(3)18-9)8-17-14-6-5-11(16)7-12(14)15(20)21-4/h5-7,17H,8,16H2,1-4H3
InChIKeyACSAPJRKJRDVCP-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.02
Rot. Bonds4

About methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate

methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate (PubChem CID 79231109) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
PubChem CID79231109
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCc1c(C)nn(C)c1C
InChIInChI=1S/C15H20N4O2/c1-9-13(10(2)19(3)18-9)8-17-14-6-5-11(16)7-12(14)15(20)21-4/h5-7,17H,8,16H2,1-4H3
InChIKeyACSAPJRKJRDVCP-UHFFFAOYSA-N
XLogP2.02
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]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

methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 43672647
5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107929104
3-amino-N-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 82992380
methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 62989273
5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 79242452
2-amino-4-fluoro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 79231107
2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
CID 79835108
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
CID 106014379
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
methyl N-[2-fluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 75502427
methyl N-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 43730207

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate (CID 79231109) is methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate is COC(=O)c1cc(N)ccc1NCc1c(C)nn(C)c1C.
What is the InChIKey of methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is ACSAPJRKJRDVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-9-13(10(2)19(3)18-9)8-17-14-6-5-11(16)7-12(14)15(20)21-4/h5-7,17H,8,16H2,1-4H3.
What are the key properties of methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate?
methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 288.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 79231109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).