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

C18H20N5O2PS — CID 2320460

IUPAC3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)OC(c1ccccc1)=N2
InChIInChI=1S/C18H20N5O2PS/c1-14-16-17(23(21-14)9-5-8-19)20-18(15-6-3-2-4-7-15)25-26(16,27)22-10-12-24-13-11-22/h2-4,6-7H,5,9-13H2,1H3
InChIKeyKRFHQGYKBBAUNV-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.48
Rot. Bonds4

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

3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile (PubChem CID 2320460) has the molecular formula C18H20N5O2PS and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
PubChem CID2320460
Molecular FormulaC18H20N5O2PS
Molecular Weight401.43 g/mol
Exact Mass401.11
IUPAC Name3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)OC(c1ccccc1)=N2
InChIInChI=1S/C18H20N5O2PS/c1-14-16-17(23(21-14)9-5-8-19)20-18(15-6-3-2-4-7-15)25-26(16,27)22-10-12-24-13-11-22/h2-4,6-7H,5,9-13H2,1H3
InChIKeyKRFHQGYKBBAUNV-UHFFFAOYSA-N
XLogP2.48
TPSA75.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(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-[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
3-[3-(2-Fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324509
3-[3-(4-Fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324517
3-[(1R)-1-(azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864830
3-[(1R)-3-(4-fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864877

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile?
The IUPAC name of 3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile (CID 2320460) is 3-(7-methyl-1-morpholin-4-yl-3-phenyl-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-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile?
The canonical SMILES for 3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)OC(c1ccccc1)=N2.
What is the InChIKey of 3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile?
The InChIKey is KRFHQGYKBBAUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N5O2PS/c1-14-16-17(23(21-14)9-5-8-19)20-18(15-6-3-2-4-7-15)25-26(16,27)22-10-12-24-13-11-22/h2-4,6-7H,5,9-13H2,1H3.
What are the key properties of 3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile?
3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile has a molecular weight of 401.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-1-morpholin-4-yl-3-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile is sourced from PubChem (CID 2320460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).