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

C21H19FN7O2PS — CID 11865043

IUPAC3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1[P@@](=S)(Nc1cccc([N+](=O)[O-])c1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C21H19FN7O2PS/c1-14-19-21(28(25-14)12-6-11-23)24-20(17-9-3-4-10-18(17)22)27(2)32(19,33)26-15-7-5-8-16(13-15)29(30)31/h3-5,7-10,13H,6,12H2,1-2H3,(H,26,33)/t32-/m1/s1
InChIKeyYMKQGQZXIBNLEN-JGCGQSQUSA-N
MW483.47 g/mol
LogP4.22
Rot. Bonds6

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

3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 11865043) has the molecular formula C21H19FN7O2PS and a molecular weight of 483.47 g/mol. Its IUPAC name is 3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID11865043
Molecular FormulaC21H19FN7O2PS
Molecular Weight483.47 g/mol
Exact Mass483.10
IUPAC Name3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1[P@@](=S)(Nc1cccc([N+](=O)[O-])c1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C21H19FN7O2PS/c1-14-19-21(28(25-14)12-6-11-23)24-20(17-9-3-4-10-18(17)22)27(2)32(19,33)26-15-7-5-8-16(13-15)29(30)31/h3-5,7-10,13H,6,12H2,1-2H3,(H,26,33)/t32-/m1/s1
InChIKeyYMKQGQZXIBNLEN-JGCGQSQUSA-N
XLogP4.22
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.22
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-[3-(4-Fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324510
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
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840
N,N-diethyl-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 3538455
1-[(4-Fluorophenyl)methyl]-3-methyl-5-nitropyrazole
CID 139348953
5-Amino-7-(4-nitrophenyl)-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 137797454
N-(3-fluorophenyl)-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322871
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-(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-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 11865043) is 3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1[P@@](=S)(Nc1cccc([N+](=O)[O-])c1)N(C)C(c1ccccc1F)=N2.
What is the InChIKey of 3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is YMKQGQZXIBNLEN-JGCGQSQUSA-N. The full InChI is InChI=1S/C21H19FN7O2PS/c1-14-19-21(28(25-14)12-6-11-23)24-20(17-9-3-4-10-18(17)22)27(2)32(19,33)26-15-7-5-8-16(13-15)29(30)31/h3-5,7-10,13H,6,12H2,1-2H3,(H,26,33)/t32-/m1/s1.
What are the key properties of 3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 483.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3-(2-fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 11865043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).