3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile

C18H19N6O4PS — CID 2320465

IUPAC3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)OC(c1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C18H19N6O4PS/c1-13-16-17(23(21-13)8-2-7-19)20-18(14-3-5-15(6-4-14)24(25)26)28-29(16,30)22-9-11-27-12-10-22/h3-6H,2,8-12H2,1H3
InChIKeyMYIDUELDNIZUCW-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.39
Rot. Bonds5

About 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile

3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (PubChem CID 2320465) has the molecular formula C18H19N6O4PS and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
PubChem CID2320465
Molecular FormulaC18H19N6O4PS
Molecular Weight446.43 g/mol
Exact Mass446.09
IUPAC Name3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)OC(c1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C18H19N6O4PS/c1-13-16-17(23(21-13)8-2-7-19)20-18(14-3-5-15(6-4-14)24(25)26)28-29(16,30)22-9-11-27-12-10-22/h3-6H,2,8-12H2,1H3
InChIKeyMYIDUELDNIZUCW-UHFFFAOYSA-N
XLogP2.39
TPSA118.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(7-Methyl-3-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
CID 2320466
7-Methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2324081
3-[3-(4-Fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320423
7-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-3-(4-nitrophenyl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 3522968
3-[7-Methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320424
3-(7-Methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
CID 2320460
3-[1-(Diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320461
2-[1-(Diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
CID 2316226
3-[3-(4-Iodophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320422
3-[2,7-Dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 3348762
2-[7-Methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
CID 5227288
2-[(1S)-1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
CID 11864718

Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile (CID 2320465) is 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)OC(c1ccc([N+](=O)[O-])cc1)=N2.
What is the InChIKey of 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
The InChIKey is MYIDUELDNIZUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N6O4PS/c1-13-16-17(23(21-13)8-2-7-19)20-18(14-3-5-15(6-4-14)24(25)26)28-29(16,30)22-9-11-27-12-10-22/h3-6H,2,8-12H2,1H3.
What are the key properties of 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile?
3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile has a molecular weight of 446.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-1-morpholin-4-yl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2320465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).