4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

C22H23FN5OPS — CID 3538456

IUPAC4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C22H23FN5OPS/c1-16-20-22(28(25-16)17-8-4-3-5-9-17)24-21(18-10-6-7-11-19(18)23)26(2)30(20,31)27-12-14-29-15-13-27/h3-11H,12-15H2,1-2H3
InChIKeyYKUZWHYKCMVSPL-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.61
Rot. Bonds3

About 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 3538456) has the molecular formula C22H23FN5OPS and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID3538456
Molecular FormulaC22H23FN5OPS
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C22H23FN5OPS/c1-16-20-22(28(25-16)17-8-4-3-5-9-17)24-21(18-10-6-7-11-19(18)23)26(2)30(20,31)27-12-14-29-15-13-27/h3-11H,12-15H2,1-2H3
InChIKeyYKUZWHYKCMVSPL-UHFFFAOYSA-N
XLogP3.61
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The IUPAC name of 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 3538456) is 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The canonical SMILES for 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)N(C)C(c1ccccc1F)=N2.
What is the InChIKey of 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is YKUZWHYKCMVSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN5OPS/c1-16-20-22(28(25-16)17-8-4-3-5-9-17)24-21(18-10-6-7-11-19(18)23)26(2)30(20,31)27-12-14-29-15-13-27/h3-11H,12-15H2,1-2H3.
What are the key properties of 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 455.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 3538456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).