7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C22H23N4OPS — CID 2324160

IUPAC7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCCCC1)OC(c1ccccc1)=N2
InChIInChI=1S/C22H23N4OPS/c1-17-20-21(26(24-17)19-13-7-3-8-14-19)23-22(18-11-5-2-6-12-18)27-28(20,29)25-15-9-4-10-16-25/h2-3,5-8,11-14H,4,9-10,15-16H2,1H3
InChIKeyYGAGZOFCUDUWCS-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.71
Rot. Bonds3

About 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 2324160) has the molecular formula C22H23N4OPS and a molecular weight of 422.49 g/mol. Its IUPAC name is 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

Compound Name7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID2324160
Molecular FormulaC22H23N4OPS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCCCC1)OC(c1ccccc1)=N2
InChIInChI=1S/C22H23N4OPS/c1-17-20-21(26(24-17)19-13-7-3-8-14-19)23-22(18-11-5-2-6-12-18)27-28(20,29)25-15-9-4-10-16-25/h2-3,5-8,11-14H,4,9-10,15-16H2,1H3
InChIKeyYGAGZOFCUDUWCS-UHFFFAOYSA-N
XLogP4.71
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethyl-1-(morpholin-4-yl)-3,5-diphenyl-2,5-dihydro-1H-1l5-pyrazolo[4,3-c][1,5,2]diazaphosphinin-1-one
CID 2323948
4-(2,7-Dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl)morpholine
CID 2322845
N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 2310717
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
2-Cyclopropyl-1-methoxy-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2324483
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-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
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840
1-Ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323949

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The IUPAC name of 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 2324160) is 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.
What is the SMILES notation for 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The canonical SMILES for 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCCCC1)OC(c1ccccc1)=N2.
What is the InChIKey of 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The InChIKey is YGAGZOFCUDUWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N4OPS/c1-17-20-21(26(24-17)19-13-7-3-8-14-19)23-22(18-11-5-2-6-12-18)27-28(20,29)25-15-9-4-10-16-25/h2-3,5-8,11-14H,4,9-10,15-16H2,1H3.
What are the key properties of 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 422.49 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,5-diphenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 2324160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).