methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate

C14H18N4O2 — CID 82882452

IUPACmethyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2ccn(C)n2)cc(C)c1N
InChIInChI=1S/C14H18N4O2/c1-9-6-11(7-12(13(9)15)14(19)20-3)16-8-10-4-5-18(2)17-10/h4-7,16H,8,15H2,1-3H3
InChIKeyYDVRDQGXJYELMC-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate

methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate (PubChem CID 82882452) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate
PubChem CID82882452
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2ccn(C)n2)cc(C)c1N
InChIInChI=1S/C14H18N4O2/c1-9-6-11(7-12(13(9)15)14(19)20-3)16-8-10-4-5-18(2)17-10/h4-7,16H,8,15H2,1-3H3
InChIKeyYDVRDQGXJYELMC-UHFFFAOYSA-N
XLogP1.71
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3,5-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 103579685
2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 82873759
4-N-[(1-methylpyrazol-3-yl)methyl]benzene-1,4-diamine
CID 82882084
5-amino-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882259
methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate
CID 106119813
methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate
CID 106250848
ethyl 2-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carboxylate
CID 82874044
2-amino-3-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
CID 106103857
methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate
CID 106154587
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]pyridin-3-amine
CID 115748880
3-N,3-N,4-trimethyl-1-N-[(1-methylpyrazol-3-yl)methyl]benzene-1,3-diamine
CID 82865842

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate (CID 82882452) is methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate is COC(=O)c1cc(NCc2ccn(C)n2)cc(C)c1N.
What is the InChIKey of methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate?
The InChIKey is YDVRDQGXJYELMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-6-11(7-12(13(9)15)14(19)20-3)16-8-10-4-5-18(2)17-10/h4-7,16H,8,15H2,1-3H3.
What are the key properties of methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate?
methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 82882452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).