2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate

C13H13F2N3O2 — CID 103013618

IUPAC2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate
SMILESCn1nccc1CCOC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C13H13F2N3O2/c1-18-8(2-4-17-18)3-5-20-13(19)9-6-10(14)11(15)7-12(9)16/h2,4,6-7H,3,5,16H2,1H3
InChIKeyAFDPESQHONCSTA-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.68
Rot. Bonds4

About 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate

2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate (PubChem CID 103013618) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Name2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate
PubChem CID103013618
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate
SMILESCn1nccc1CCOC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C13H13F2N3O2/c1-18-8(2-4-17-18)3-5-20-13(19)9-6-10(14)11(15)7-12(9)16/h2,4,6-7H,3,5,16H2,1H3
InChIKeyAFDPESQHONCSTA-UHFFFAOYSA-N
XLogP1.68
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate 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

2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate
CID 103013686
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-chlorobenzoate
CID 103013544
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
CID 103013522
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-methoxybenzoate
CID 103013489
2-(2-methylpyrazol-3-yl)ethyl 3-amino-2-ethoxybenzoate
CID 103013683
(2-methylpyrazol-3-yl)methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
CID 71911967
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
CID 112688666
methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
CID 106955136
3-hydroxybutyl 2-amino-4,5-difluorobenzoate
CID 113399069
(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
CID 63950147
1-(3-aminonaphthalen-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103023608
2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate
CID 116617284

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate?
The IUPAC name of 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate (CID 103013618) is 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate.
What is the SMILES notation for 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate?
The canonical SMILES for 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate is Cn1nccc1CCOC(=O)c1cc(F)c(F)cc1N.
What is the InChIKey of 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate?
The InChIKey is AFDPESQHONCSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c1-18-8(2-4-17-18)3-5-20-13(19)9-6-10(14)11(15)7-12(9)16/h2,4,6-7H,3,5,16H2,1H3.
What are the key properties of 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate?
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate has a molecular weight of 281.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate is sourced from PubChem (CID 103013618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).