3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C25H20F4N5OP — CID 2323955

IUPAC3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1nn(-c2ccccc2)c2c1P(=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C25H20F4N5OP/c1-16-22-24(34(31-16)17-10-4-3-5-11-17)30-23(18-12-6-8-14-20(18)26)33(2)36(22,35)32-21-15-9-7-13-19(21)25(27,28)29/h3-15H,1-2H3,(H,32,35)
InChIKeyXOWYABRCVJTQNU-UHFFFAOYSA-N
MW513.44 g/mol
LogP6.29
Rot. Bonds4

About 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2323955) has the molecular formula C25H20F4N5OP and a molecular weight of 513.44 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID2323955
Molecular FormulaC25H20F4N5OP
Molecular Weight513.44 g/mol
Exact Mass513.13
IUPAC Name3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1nn(-c2ccccc2)c2c1P(=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C25H20F4N5OP/c1-16-22-24(34(31-16)17-10-4-3-5-11-17)30-23(18-12-6-8-14-20(18)26)33(2)36(22,35)32-21-15-9-7-13-19(21)25(27,28)29/h3-15H,1-2H3,(H,32,35)
InChIKeyXOWYABRCVJTQNU-UHFFFAOYSA-N
XLogP6.29
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
2-fluoro-N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 3550085
1-(2-Phenylphenyl)-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
CID 44359310
1-(2-Methylphenyl)-3-[3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
CID 44359323
1-(3,4-Difluorophenyl)-3-(1,3-diphenylpyrazol-5-yl)urea
CID 71812409
1-(3,5-Difluorophenyl)-3-(1,3-diphenylpyrazol-5-yl)urea
CID 162668563
[2-(4-Fluorophenyl)-2hindazol-3-yl]-4-methylphenylamine
CID 129873542
2-Cyclopropyl-1-methoxy-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2324483
N'-(1,3-diphenylpyrazol-5-yl)-N,N-dimethylbenzenecarboximidamide
CID 52942147
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840
1-Ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323949
1-Ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323959

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2323955) is 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1nn(-c2ccccc2)c2c1P(=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccccc1F)=N2.
What is the InChIKey of 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is XOWYABRCVJTQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N5OP/c1-16-22-24(34(31-16)17-10-4-3-5-11-17)30-23(18-12-6-8-14-20(18)26)33(2)36(22,35)32-21-15-9-7-13-19(21)25(27,28)29/h3-15H,1-2H3,(H,32,35).
What are the key properties of 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 513.44 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenyl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2323955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).