5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole

C22H16FN3O3 — CID 58042274

IUPAC5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole
SMILESCn1nccc1-c1cc(-c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C22H16FN3O3/c1-25-20(11-12-24-25)18-13-16(15-5-3-2-4-6-15)7-9-21(18)29-22-10-8-17(26(27)28)14-19(22)23/h2-14H,1H3
InChIKeyDGAVGVIDUANYDU-UHFFFAOYSA-N
MW389.39 g/mol
LogP5.59
Rot. Bonds5

About 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole

5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole (PubChem CID 58042274) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole
PubChem CID58042274
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole
SMILESCn1nccc1-c1cc(-c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C22H16FN3O3/c1-25-20(11-12-24-25)18-13-16(15-5-3-2-4-6-15)7-9-21(18)29-22-10-8-17(26(27)28)14-19(22)23/h2-14H,1H3
InChIKeyDGAVGVIDUANYDU-UHFFFAOYSA-N
XLogP5.59
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]benzenesulfonyl chloride
CID 58042351
4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazolo[3,4-b]pyridine
CID 68515325
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol
CID 2755769
methyl N-[4-(2-fluoro-4-nitrophenoxy)pyrazolo[1,5-a]pyridin-6-yl]carbamate
CID 118197808
(1S)-1-[2-(2-fluoro-4-nitrophenoxy)phenyl]propan-1-amine
CID 103959346
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole
CID 162504727
1-(2-fluoro-4-nitrophenyl)-3-(2-methylpyrazol-3-yl)pyrazole
CID 132586316
1-[4-[4-(2-fluoro-4-nitrophenoxy)-3-pyridinyl]phenyl]piperazine
CID 151198371
2-fluoro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 79515985

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole?
The IUPAC name of 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole (CID 58042274) is 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole.
What is the SMILES notation for 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole?
The canonical SMILES for 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole is Cn1nccc1-c1cc(-c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole?
The InChIKey is DGAVGVIDUANYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3/c1-25-20(11-12-24-25)18-13-16(15-5-3-2-4-6-15)7-9-21(18)29-22-10-8-17(26(27)28)14-19(22)23/h2-14H,1H3.
What are the key properties of 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole?
5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole has a molecular weight of 389.39 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluoro-4-nitrophenoxy)-5-phenylphenyl]-1-methylpyrazole is sourced from PubChem (CID 58042274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).