3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C25H21ClN3O3PS — CID 2307781

IUPAC3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OCCOc1ccccc1)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C25H21ClN3O3PS/c1-18-23-24(29(28-18)21-8-4-2-5-9-21)27-25(19-12-14-20(26)15-13-19)32-33(23,34)31-17-16-30-22-10-6-3-7-11-22/h2-15H,16-17H2,1H3
InChIKeyULWRGXOGSLQVFF-UHFFFAOYSA-N
MW509.96 g/mol
LogP5.97
Rot. Bonds7

About 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 2307781) has the molecular formula C25H21ClN3O3PS and a molecular weight of 509.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID2307781
Molecular FormulaC25H21ClN3O3PS
Molecular Weight509.96 g/mol
Exact Mass509.07
IUPAC Name3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OCCOc1ccccc1)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C25H21ClN3O3PS/c1-18-23-24(29(28-18)21-8-4-2-5-9-21)27-25(19-12-14-20(26)15-13-19)32-33(23,34)31-17-16-30-22-10-6-3-7-11-22/h2-15H,16-17H2,1H3
InChIKeyULWRGXOGSLQVFF-UHFFFAOYSA-N
XLogP5.97
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-5-amine
CID 4226230
4-{4-[(2-Chlorobenzyl)oxy]phenyl}-1-(4-fluorophenyl)-3,6-dimethyl-1,4-dihydropyrazolo[3,4-d][1,3]thiazine
CID 16766891
4-{4-[(2-Chlorobenzyl)oxy]phenyl}-1-(3-fluorophenyl)-3,6-dimethyl-1,4-dihydropyrazolo[3,4-d][1,3]thiazine
CID 24206309
N-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(4-fluoro-3-phenoxyphenyl)methanimine
CID 1811990
N-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-5-yl]-N-(4-fluoro-3-phenoxybenzylidene)amine
CID 9620277
3-(4-Chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4662589
(Z)-N-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(4-fluoro-3-phenoxyphenyl)methanimine
CID 5583255
(4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine
CID 26416223
(4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine
CID 26416225
(4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(3-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine
CID 26433536
(4S)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1-(3-fluorophenyl)-3,6-dimethyl-4H-pyrazolo[5,4-d][1,3]thiazine
CID 26433537
5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5289712

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 2307781) is 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OCCOc1ccccc1)OC(c1ccc(Cl)cc1)=N2.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The InChIKey is ULWRGXOGSLQVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN3O3PS/c1-18-23-24(29(28-18)21-8-4-2-5-9-21)27-25(19-12-14-20(26)15-13-19)32-33(23,34)31-17-16-30-22-10-6-3-7-11-22/h2-15H,16-17H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 509.96 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 2307781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).