2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate

C13H14FN3O2 — CID 103013686

IUPAC2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate
SMILESCn1nccc1CCOC(=O)c1ccc(F)cc1N
InChIInChI=1S/C13H14FN3O2/c1-17-10(4-6-16-17)5-7-19-13(18)11-3-2-9(14)8-12(11)15/h2-4,6,8H,5,7,15H2,1H3
InChIKeyCAMSYSKPCVPSFJ-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.54
Rot. Bonds4

About 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate

2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate (PubChem CID 103013686) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate
PubChem CID103013686
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate
SMILESCn1nccc1CCOC(=O)c1ccc(F)cc1N
InChIInChI=1S/C13H14FN3O2/c1-17-10(4-6-16-17)5-7-19-13(18)11-3-2-9(14)8-12(11)15/h2-4,6,8H,5,7,15H2,1H3
InChIKeyCAMSYSKPCVPSFJ-UHFFFAOYSA-N
XLogP1.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate
CID 103013618
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 3-amino-2-ethoxybenzoate
CID 103013683
2-(4-fluorophenoxy)ethyl 2-amino-4-fluorobenzoate
CID 30764854
5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]aniline
CID 103003142
methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
CID 106955136
[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
CID 103003887
(2-methylpyrazol-3-yl)methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate
CID 71911967
2-[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 107700474
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate
CID 46687411
2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate?
The IUPAC name of 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate (CID 103013686) is 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate?
The canonical SMILES for 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate is Cn1nccc1CCOC(=O)c1ccc(F)cc1N.
What is the InChIKey of 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate?
The InChIKey is CAMSYSKPCVPSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-17-10(4-6-16-17)5-7-19-13(18)11-3-2-9(14)8-12(11)15/h2-4,6,8H,5,7,15H2,1H3.
What are the key properties of 2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate?
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate has a molecular weight of 263.27 g/mol, XLogP of 1.54, 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-fluorobenzoate is sourced from PubChem (CID 103013686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).