4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

C26H25Cl2N6OPS — CID 98389502

IUPAC4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1[P@](=Nc1c(Cl)cccc1Cl)(N1CCOCC1)N(C)C(c1cccs1)=N2
InChIInChI=1S/C26H25Cl2N6OPS/c1-18-24-26(34(30-18)19-8-4-3-5-9-19)29-25(22-12-7-17-37-22)32(2)36(24,33-13-15-35-16-14-33)31-23-20(27)10-6-11-21(23)28/h3-12,17H,13-16H2,1-2H3/t36-/m1/s1
InChIKeyMXYPNYGNFOQHQC-PSXMRANNSA-N
MW571.47 g/mol
LogP6.89
Rot. Bonds4

About 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 98389502) has the molecular formula C26H25Cl2N6OPS and a molecular weight of 571.47 g/mol. Its IUPAC name is 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

Compound Name4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID98389502
Molecular FormulaC26H25Cl2N6OPS
Molecular Weight571.47 g/mol
Exact Mass570.09
IUPAC Name4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1[P@](=Nc1c(Cl)cccc1Cl)(N1CCOCC1)N(C)C(c1cccs1)=N2
InChIInChI=1S/C26H25Cl2N6OPS/c1-18-24-26(34(30-18)19-8-4-3-5-9-19)29-25(22-12-7-17-37-22)32(2)36(24,33-13-15-35-16-14-33)31-23-20(27)10-6-11-21(23)28/h3-12,17H,13-16H2,1-2H3/t36-/m1/s1
InChIKeyMXYPNYGNFOQHQC-PSXMRANNSA-N
XLogP6.89
TPSA58.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 56.89
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

4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 11864953
4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 3514745
(1S)-N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 11865056
4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 98389519
4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 99666578
3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile
CID 4607682
(E)-3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile
CID 2324448
3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide
CID 2310716
4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
CID 3612215
3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 25358602
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]acetamide
CID 37217772
4-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 78814869

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The IUPAC name of 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 98389502) is 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.
What is the SMILES notation for 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The canonical SMILES for 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1[P@](=Nc1c(Cl)cccc1Cl)(N1CCOCC1)N(C)C(c1cccs1)=N2.
What is the InChIKey of 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is MXYPNYGNFOQHQC-PSXMRANNSA-N. The full InChI is InChI=1S/C26H25Cl2N6OPS/c1-18-24-26(34(30-18)19-8-4-3-5-9-19)29-25(22-12-7-17-37-22)32(2)36(24,33-13-15-35-16-14-33)31-23-20(27)10-6-11-21(23)28/h3-12,17H,13-16H2,1-2H3/t36-/m1/s1.
What are the key properties of 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 571.47 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(2,6-dichlorophenyl)imino-2,7-dimethyl-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 98389502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).