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

C14H18N4O2 — CID 107464519

IUPACmethyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
SMILESCCc1nn(C)cc1Nc1c(N)cccc1C(=O)OC
InChIInChI=1S/C14H18N4O2/c1-4-11-12(8-18(2)17-11)16-13-9(14(19)20-3)6-5-7-10(13)15/h5-8,16H,4,15H2,1-3H3
InChIKeyCWBPAQWHMOIEDX-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.09
Rot. Bonds4

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

methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate (PubChem CID 107464519) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
PubChem CID107464519
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
SMILESCCc1nn(C)cc1Nc1c(N)cccc1C(=O)OC
InChIInChI=1S/C14H18N4O2/c1-4-11-12(8-18(2)17-11)16-13-9(14(19)20-3)6-5-7-10(13)15/h5-8,16H,4,15H2,1-3H3
InChIKeyCWBPAQWHMOIEDX-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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)methylamino]benzoate
CID 115991543
methyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464499
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbenzamide
CID 107461918
3-amino-2-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 107461878
ethyl 5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate
CID 107464500
methyl 3-amino-2-(4-methylsulfanylanilino)benzoate
CID 115933878
2-amino-6-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 107461888
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorobenzamide
CID 107463012
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
5-amino-3-chloro-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoic acid
CID 107464497
2-amino-5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-4-fluorobenzoic acid
CID 107464514

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate (CID 107464519) is methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate is CCc1nn(C)cc1Nc1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate?
The InChIKey is CWBPAQWHMOIEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-11-12(8-18(2)17-11)16-13-9(14(19)20-3)6-5-7-10(13)15/h5-8,16H,4,15H2,1-3H3.
What are the key properties of methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate?
methyl 3-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzoate has a molecular weight of 274.32 g/mol, XLogP of 2.09, 4 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)amino]benzoate is sourced from PubChem (CID 107464519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).