3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide

C27H25FN5O2P — CID 2310724

IUPAC3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide
SMILESCc1nn(-c2ccccc2)c2c1P(=O)(N1CCN(c3ccccc3)CC1)OC(c1ccc(F)cc1)=N2
InChIInChI=1S/C27H25FN5O2P/c1-20-25-26(33(30-20)24-10-6-3-7-11-24)29-27(21-12-14-22(28)15-13-21)35-36(25,34)32-18-16-31(17-19-32)23-8-4-2-5-9-23/h2-15H,16-19H2,1H3
InChIKeyMGMPVQNWQCMWEP-UHFFFAOYSA-N
MW501.50 g/mol
LogP5.07
Rot. Bonds4

About 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide

3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide (PubChem CID 2310724) has the molecular formula C27H25FN5O2P and a molecular weight of 501.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide
PubChem CID2310724
Molecular FormulaC27H25FN5O2P
Molecular Weight501.50 g/mol
Exact Mass501.17
IUPAC Name3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide
SMILESCc1nn(-c2ccccc2)c2c1P(=O)(N1CCN(c3ccccc3)CC1)OC(c1ccc(F)cc1)=N2
InChIInChI=1S/C27H25FN5O2P/c1-20-25-26(33(30-20)24-10-6-3-7-11-24)29-27(21-12-14-22(28)15-13-21)35-36(25,34)32-18-16-31(17-19-32)23-8-4-2-5-9-23/h2-15H,16-19H2,1H3
InChIKeyMGMPVQNWQCMWEP-UHFFFAOYSA-N
XLogP5.07
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.07
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

N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 2310717
7-Methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2324081
1-Cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2310718
3-(2-Fluorophenyl)-2,7-dimethyl-1-oxido-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinine 1-oxide
CID 2324542
3-(2-Fluorophenyl)-1-hydroxy-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinine 1-oxide
CID 2324543
7-[2,5-Dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 3423937
3-(4-Bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 3497288
3-(4-Bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4171286
7-[2,5-Dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4334811
7-[2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4454525
7-[2,5-Dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4573701
3-(4-Bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-(4-phenylpiperazin-1-yl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 5104075

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide?
The IUPAC name of 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide (CID 2310724) is 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide.
What is the SMILES notation for 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide?
The canonical SMILES for 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide is Cc1nn(-c2ccccc2)c2c1P(=O)(N1CCN(c3ccccc3)CC1)OC(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide?
The InChIKey is MGMPVQNWQCMWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN5O2P/c1-20-25-26(33(30-20)24-10-6-3-7-11-24)29-27(21-12-14-22(28)15-13-21)35-36(25,34)32-18-16-31(17-19-32)23-8-4-2-5-9-23/h2-15H,16-19H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide?
3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide has a molecular weight of 501.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-methyl-5-phenyl-1-(4-phenylpiperazin-1-yl)pyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide is sourced from PubChem (CID 2310724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).