4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one

C11H12FN3O — CID 4715336

IUPAC4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one
SMILESNCCc1c(-c2ccc(F)cc2)[nH][nH]c1=O
InChIInChI=1S/C11H12FN3O/c12-8-3-1-7(2-4-8)10-9(5-6-13)11(16)15-14-10/h1-4H,5-6,13H2,(H2,14,15,16)
InChIKeyOVJAEYUXNNVSED-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.01
Rot. Bonds3

About 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one

4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one (PubChem CID 4715336) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one
PubChem CID4715336
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one
SMILESNCCc1c(-c2ccc(F)cc2)[nH][nH]c1=O
InChIInChI=1S/C11H12FN3O/c12-8-3-1-7(2-4-8)10-9(5-6-13)11(16)15-14-10/h1-4H,5-6,13H2,(H2,14,15,16)
InChIKeyOVJAEYUXNNVSED-UHFFFAOYSA-N
XLogP1.01
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one (CID 4715336) is 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one is NCCc1c(-c2ccc(F)cc2)[nH][nH]c1=O.
What is the InChIKey of 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is OVJAEYUXNNVSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-8-3-1-7(2-4-8)10-9(5-6-13)11(16)15-14-10/h1-4H,5-6,13H2,(H2,14,15,16).
What are the key properties of 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 221.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-(4-fluorophenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4715336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).