3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile

C18H21FN5OPS — CID 11864882

IUPAC3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
SMILESCCN(CC)[P@@]1(=S)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2CCC#N
InChIInChI=1S/C18H21FN5OPS/c1-4-23(5-2)26(27)16-13(3)22-24(12-6-11-20)17(16)21-18(25-26)14-7-9-15(19)10-8-14/h7-10H,4-6,12H2,1-3H3/t26-/m1/s1
InChIKeyJRLAWMYILDCAAM-AREMUKBSSA-N
MW405.44 g/mol
LogP3.63
Rot. Bonds6

About 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile

3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (PubChem CID 11864882) has the molecular formula C18H21FN5OPS and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
PubChem CID11864882
Molecular FormulaC18H21FN5OPS
Molecular Weight405.44 g/mol
Exact Mass405.12
IUPAC Name3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
SMILESCCN(CC)[P@@]1(=S)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2CCC#N
InChIInChI=1S/C18H21FN5OPS/c1-4-23(5-2)26(27)16-13(3)22-24(12-6-11-20)17(16)21-18(25-26)14-7-9-15(19)10-8-14/h7-10H,4-6,12H2,1-3H3/t26-/m1/s1
InChIKeyJRLAWMYILDCAAM-AREMUKBSSA-N
XLogP3.63
TPSA66.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-Fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,3-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320436
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-Ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,3-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324512
3-[1-Ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324602
N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 2310717
3-[1-(Diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324507
3-(7-Methyl-3-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
CID 2320466
3-[1-(Diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320464
3-[1-(Azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2319690
3-[3-(4-Fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320423
3-[3-(4-Fluorophenyl)-7-methyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320437
3-[1-(Diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320438

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (CID 11864882) is 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is CCN(CC)[P@@]1(=S)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2CCC#N.
What is the InChIKey of 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The InChIKey is JRLAWMYILDCAAM-AREMUKBSSA-N. The full InChI is InChI=1S/C18H21FN5OPS/c1-4-23(5-2)26(27)16-13(3)22-24(12-6-11-20)17(16)21-18(25-26)14-7-9-15(19)10-8-14/h7-10H,4-6,12H2,1-3H3/t26-/m1/s1.
What are the key properties of 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile has a molecular weight of 405.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 11864882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).