methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate

C15H20N4O2 — CID 115991543

IUPACmethyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate
SMILESCCc1nn(C)cc1CNc1c(N)cccc1C(=O)OC
InChIInChI=1S/C15H20N4O2/c1-4-13-10(9-19(2)18-13)8-17-14-11(15(20)21-3)6-5-7-12(14)16/h5-7,9,17H,4,8,16H2,1-3H3
InChIKeyGWXJZOVHFRSDBG-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.96
Rot. Bonds5

About methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate

methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate (PubChem CID 115991543) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate
PubChem CID115991543
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate
SMILESCCc1nn(C)cc1CNc1c(N)cccc1C(=O)OC
InChIInChI=1S/C15H20N4O2/c1-4-13-10(9-19(2)18-13)8-17-14-11(15(20)21-3)6-5-7-12(14)16/h5-7,9,17H,4,8,16H2,1-3H3
InChIKeyGWXJZOVHFRSDBG-UHFFFAOYSA-N
XLogP1.96
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.96
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

methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464519
methyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 112578761
3-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 112668224
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
2-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylbenzamide
CID 115988891
methyl 2-[5-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-oxopyridazin-1-yl]benzoate
CID 133445021
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-hydrazinylpyridin-2-amine
CID 112672293
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-propoxypyridine-2,5-diamine
CID 115989138
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 115934791
3-ethyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112549341

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate (CID 115991543) is methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate is CCc1nn(C)cc1CNc1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is GWXJZOVHFRSDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-13-10(9-19(2)18-13)8-17-14-11(15(20)21-3)6-5-7-12(14)16/h5-7,9,17H,4,8,16H2,1-3H3.
What are the key properties of methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate?
methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 288.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 115991543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).