4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one

C12H12FN3O3 — CID 102501700

IUPAC4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O3/c1-7-11(12(17)15-14-7)10(6-16(18)19)8-2-4-9(13)5-3-8/h2-5,10H,6H2,1H3,(H2,14,15,17)
InChIKeyYFPQOHBEGDUSDX-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.56
Rot. Bonds4

About 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 102501700) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID102501700
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O3/c1-7-11(12(17)15-14-7)10(6-16(18)19)8-2-4-9(13)5-3-8/h2-5,10H,6H2,1H3,(H2,14,15,17)
InChIKeyYFPQOHBEGDUSDX-UHFFFAOYSA-N
XLogP1.56
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 102501700) is 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is YFPQOHBEGDUSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7-11(12(17)15-14-7)10(6-16(18)19)8-2-4-9(13)5-3-8/h2-5,10H,6H2,1H3,(H2,14,15,17).
What are the key properties of 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 265.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 102501700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).