N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

C21H23N4OPS — CID 2331522

IUPACN,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
SMILESCCN(CC)P1(=S)OC(c2ccccc2)=Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C21H23N4OPS/c1-4-24(5-2)27(28)19-16(3)23-25(18-14-10-7-11-15-18)20(19)22-21(26-27)17-12-8-6-9-13-17/h6-15H,4-5H2,1-3H3
InChIKeyMMMZVMDFTVBGEN-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.57
Rot. Bonds5

About N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (PubChem CID 2331522) has the molecular formula C21H23N4OPS and a molecular weight of 410.48 g/mol. Its IUPAC name is N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

Molecular Properties

Compound NameN,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
PubChem CID2331522
Molecular FormulaC21H23N4OPS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC NameN,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
SMILESCCN(CC)P1(=S)OC(c2ccccc2)=Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C21H23N4OPS/c1-4-24(5-2)27(28)19-16(3)23-25(18-14-10-7-11-15-18)20(19)22-21(26-27)17-12-8-6-9-13-17/h6-15H,4-5H2,1-3H3
InChIKeyMMMZVMDFTVBGEN-UHFFFAOYSA-N
XLogP4.57
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.57
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

3-[3-(4-Fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,3-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320436
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 N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?
The IUPAC name of N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (CID 2331522) is N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.
What is the SMILES notation for N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?
The canonical SMILES for N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is CCN(CC)P1(=S)OC(c2ccccc2)=Nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?
The InChIKey is MMMZVMDFTVBGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4OPS/c1-4-24(5-2)27(28)19-16(3)23-25(18-14-10-7-11-15-18)20(19)22-21(26-27)17-12-8-6-9-13-17/h6-15H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?
N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine has a molecular weight of 410.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is sourced from PubChem (CID 2331522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).