3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole

C16H10F3N3O2 — CID 10359455

IUPAC3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(C(F)F)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H10F3N3O2/c17-11-3-7-12(8-4-11)21-15(9-14(20-21)16(18)19)10-1-5-13(6-2-10)22(23)24/h1-9,16H
InChIKeyJKWVKWRFZFNTCJ-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.52
Rot. Bonds4

About 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole

3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole (PubChem CID 10359455) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole
PubChem CID10359455
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(C(F)F)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H10F3N3O2/c17-11-3-7-12(8-4-11)21-15(9-14(20-21)16(18)19)10-1-5-13(6-2-10)22(23)24/h1-9,16H
InChIKeyJKWVKWRFZFNTCJ-UHFFFAOYSA-N
XLogP4.52
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,5-Diphenyl-3-methyl-1H-pyrazole
CID 5191592
1,5-Diphenyl-3-trifluoromethyl-1H-pyrazole
CID 10424186
4-Ethyl-3-methyl-1,5-diphenyl-1H-pyrazole
CID 5327637
4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzonitrile
CID 57391350
5-(4-Nitrophenyl)-1,3-diphenylpyrazole
CID 4350772
5-(4-Fluoro-phenyl)-1-(4-nitro-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 11792223
N-{4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenyl}-methanesulfonamide
CID 44291232
1-(4-Azido-phenyl)-5-p-tolyl-3-trifluoromethyl-1H-pyrazole
CID 10472597
1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole
CID 10914865
3-Pentyl-1,5-diphenylpyrazole
CID 71583291
4-[5-(4-Nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
1H-Pyrazole, 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)-
CID 11522819

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole?
The IUPAC name of 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole (CID 10359455) is 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole is O=[N+]([O-])c1ccc(-c2cc(C(F)F)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole?
The InChIKey is JKWVKWRFZFNTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-11-3-7-12(8-4-11)21-15(9-14(20-21)16(18)19)10-1-5-13(6-2-10)22(23)24/h1-9,16H.
What are the key properties of 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole?
3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole has a molecular weight of 333.27 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 10359455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).