3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C21H19FN7O3P — CID 5048126

IUPAC3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H19FN7O3P/c1-14-19-21(28(25-14)13-3-12-23)24-20(15-4-6-16(22)7-5-15)27(2)33(19,32)26-17-8-10-18(11-9-17)29(30)31/h4-11H,3,13H2,1-2H3,(H,26,32)
InChIKeyCYCJFLOBTVSZSZ-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.11
Rot. Bonds6

About 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 5048126) has the molecular formula C21H19FN7O3P and a molecular weight of 467.40 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID5048126
Molecular FormulaC21H19FN7O3P
Molecular Weight467.40 g/mol
Exact Mass467.13
IUPAC Name3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H19FN7O3P/c1-14-19-21(28(25-14)13-3-12-23)24-20(15-4-6-16(22)7-5-15)27(2)33(19,32)26-17-8-10-18(11-9-17)29(30)31/h4-11H,3,13H2,1-2H3,(H,26,32)
InChIKeyCYCJFLOBTVSZSZ-UHFFFAOYSA-N
XLogP4.11
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-(Diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324507
3-[1-(2-Chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324522
5-Amino-7-(4-nitrophenyl)-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 137797454
1-Methyl-N-(4-nitrophenyl)-3-phenyl-1 H-pyrazol-5-amine
CID 155928179
3-(2-fluorophenyl)-2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2323954
3-[3-(2-Fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324458
3-[3-(4-Fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324498
3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2324499
3-(4-fluorophenyl)-2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2324500
3-[1-(2-Bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324521
3-[1-(Diethylamino)-3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324528
3-[1-(2-Bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4131828

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 5048126) is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is CYCJFLOBTVSZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN7O3P/c1-14-19-21(28(25-14)13-3-12-23)24-20(15-4-6-16(22)7-5-15)27(2)33(19,32)26-17-8-10-18(11-9-17)29(30)31/h4-11H,3,13H2,1-2H3,(H,26,32).
What are the key properties of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 467.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 5048126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).