methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate

C14H18N4O2 — CID 174198225

IUPACmethyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate
SMILESCCn1nccc1CNc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C14H18N4O2/c1-3-18-11(6-7-17-18)9-16-13-8-10(14(19)20-2)4-5-12(13)15/h4-8,16H,3,9,15H2,1-2H3
InChIKeyKJRCFUNIDAKBHZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.88
Rot. Bonds5

About methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate

methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate (PubChem CID 174198225) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate
PubChem CID174198225
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate
SMILESCCn1nccc1CNc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C14H18N4O2/c1-3-18-11(6-7-17-18)9-16-13-8-10(14(19)20-2)4-5-12(13)15/h4-8,16H,3,9,15H2,1-2H3
InChIKeyKJRCFUNIDAKBHZ-UHFFFAOYSA-N
XLogP1.88
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.88
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 4-amino-3-[(2,3-dimethylimidazol-4-yl)methylamino]benzoate
CID 170938282
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 114180877
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
methyl 2-[(2-ethylpyrazol-3-yl)methylamino]-2-methylpropanoate
CID 115924194
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
CID 82791044
methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
CID 169160430

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate (CID 174198225) is methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate is CCn1nccc1CNc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate?
The InChIKey is KJRCFUNIDAKBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-18-11(6-7-17-18)9-16-13-8-10(14(19)20-2)4-5-12(13)15/h4-8,16H,3,9,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate?
methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(2-ethylpyrazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 174198225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).