(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate

C12H12FN3O2 — CID 62127387

IUPAC(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
SMILESCn1cc(COC(=O)c2ccc(F)c(N)c2)cn1
InChIInChI=1S/C12H12FN3O2/c1-16-6-8(5-15-16)7-18-12(17)9-2-3-10(13)11(14)4-9/h2-6H,7,14H2,1H3
InChIKeyXJEYMDULMRDPPT-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.50
Rot. Bonds3

About (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate

(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate (PubChem CID 62127387) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
PubChem CID62127387
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
SMILESCn1cc(COC(=O)c2ccc(F)c(N)c2)cn1
InChIInChI=1S/C12H12FN3O2/c1-16-6-8(5-15-16)7-18-12(17)9-2-3-10(13)11(14)4-9/h2-6H,7,14H2,1H3
InChIKeyXJEYMDULMRDPPT-UHFFFAOYSA-N
XLogP1.50
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate?
The IUPAC name of (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate (CID 62127387) is (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate?
The canonical SMILES for (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate is Cn1cc(COC(=O)c2ccc(F)c(N)c2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate?
The InChIKey is XJEYMDULMRDPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16-6-8(5-15-16)7-18-12(17)9-2-3-10(13)11(14)4-9/h2-6H,7,14H2,1H3.
What are the key properties of (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate?
(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate has a molecular weight of 249.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 62127387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).