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'}

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Related Compounds

4-[(4-fluorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3146764
5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
CID 992950
4-[1-(4-bromophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one
CID 4232708
4-[(2Z)-1-(4-fluorophenyl)-2-[hydroxy(methylamino)methylidene]butyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 174356710
2-(4-fluorophenyl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 71623048
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
(2-nitro-1-phenylethyl)benzene
CID 11521460
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
4-[1-(4-fluorophenyl)-2-nitroethyl]-4,5-dimethyl-2-phenylpyrazol-3-one
CID 101496048
4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid
CID 71702707
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660

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).