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

C21H19FN7O3P — CID 25319546

IUPAC3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1[P@](=O)(Nc1ccccc1[N+](=O)[O-])N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H19FN7O3P/c1-14-19-21(28(25-14)13-5-12-23)24-20(15-8-10-16(22)11-9-15)27(2)33(19,32)26-17-6-3-4-7-18(17)29(30)31/h3-4,6-11H,5,13H2,1-2H3,(H,26,32)/t33-/m0/s1
InChIKeyUXYISDWEBLNGKV-XIFFEERXSA-N
MW467.40 g/mol
LogP4.11
Rot. Bonds6

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

3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 25319546) has the molecular formula C21H19FN7O3P and a molecular weight of 467.40 g/mol. Its IUPAC name is 3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID25319546
Molecular FormulaC21H19FN7O3P
Molecular Weight467.40 g/mol
Exact Mass467.13
IUPAC Name3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1[P@](=O)(Nc1ccccc1[N+](=O)[O-])N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H19FN7O3P/c1-14-19-21(28(25-14)13-5-12-23)24-20(15-8-10-16(22)11-9-15)27(2)33(19,32)26-17-6-3-4-7-18(17)29(30)31/h3-4,6-11H,5,13H2,1-2H3,(H,26,32)/t33-/m0/s1
InChIKeyUXYISDWEBLNGKV-XIFFEERXSA-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'}

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Related Compounds

3-[1-(2-Chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324522
4-(2,4-difluorophenyl)-N-(2-fluoro-6-nitrophenyl)-1,3-dimethylpyrazol-5-amine
CID 152103715
5-Amino-7-(4-nitrophenyl)-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 137797454
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-[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
3-[3-(4-Fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4135994
3-[3-(2-Fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(3-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4157577
3-[3-(2-Fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4341024
3-[3-(4-Fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4344887
3-[1-(2,6-Dichloro-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4396660
3-[3-(2-Fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(2-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4419047

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 25319546) is 3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1[P@](=O)(Nc1ccccc1[N+](=O)[O-])N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is UXYISDWEBLNGKV-XIFFEERXSA-N. The full InChI is InChI=1S/C21H19FN7O3P/c1-14-19-21(28(25-14)13-5-12-23)24-20(15-8-10-16(22)11-9-15)27(2)33(19,32)26-17-6-3-4-7-18(17)29(30)31/h3-4,6-11H,5,13H2,1-2H3,(H,26,32)/t33-/m0/s1.
What are the key properties of 3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-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-[(1S)-3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 25319546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).