(3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate

C12H12FN3O2 — CID 61314283

IUPAC(3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCc2cccc(F)c2)c1
InChIInChI=1S/C12H12FN3O2/c13-10-3-1-2-9(4-10)8-18-12(17)7-16-6-11(14)5-15-16/h1-6H,7-8,14H2
InChIKeyCTPFZFOIJOJDIB-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.35
Rot. Bonds4

About (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate

(3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate (PubChem CID 61314283) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
PubChem CID61314283
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name(3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
SMILESNc1cnn(CC(=O)OCc2cccc(F)c2)c1
InChIInChI=1S/C12H12FN3O2/c13-10-3-1-2-9(4-10)8-18-12(17)7-16-6-11(14)5-15-16/h1-6H,7-8,14H2
InChIKeyCTPFZFOIJOJDIB-UHFFFAOYSA-N
XLogP1.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate?
The IUPAC name of (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate (CID 61314283) is (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate?
The canonical SMILES for (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate is Nc1cnn(CC(=O)OCc2cccc(F)c2)c1.
What is the InChIKey of (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate?
The InChIKey is CTPFZFOIJOJDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-10-3-1-2-9(4-10)8-18-12(17)7-16-6-11(14)5-15-16/h1-6H,7-8,14H2.
What are the key properties of (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate?
(3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate has a molecular weight of 249.25 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-(4-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 61314283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).