3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide

C21H20ClN4O2P — CID 2310716

IUPAC3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide
SMILESCc1nn(-c2ccccc2)c2c1P(=O)(N1CCCC1)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C21H20ClN4O2P/c1-15-19-20(26(24-15)18-7-3-2-4-8-18)23-21(16-9-11-17(22)12-10-16)28-29(19,27)25-13-5-6-14-25/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyTXWOUOJDTNGPIN-UHFFFAOYSA-N
MW426.84 g/mol
LogP4.86
Rot. Bonds3

About 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide

3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide (PubChem CID 2310716) has the molecular formula C21H20ClN4O2P and a molecular weight of 426.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide
PubChem CID2310716
Molecular FormulaC21H20ClN4O2P
Molecular Weight426.84 g/mol
Exact Mass426.10
IUPAC Name3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide
SMILESCc1nn(-c2ccccc2)c2c1P(=O)(N1CCCC1)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C21H20ClN4O2P/c1-15-19-20(26(24-15)18-7-3-2-4-8-18)23-21(16-9-11-17(22)12-10-16)28-29(19,27)25-13-5-6-14-25/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyTXWOUOJDTNGPIN-UHFFFAOYSA-N
XLogP4.86
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 54.86
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 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide (CID 2310716) is 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide is Cc1nn(-c2ccccc2)c2c1P(=O)(N1CCCC1)OC(c1ccc(Cl)cc1)=N2.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide?
The InChIKey is TXWOUOJDTNGPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN4O2P/c1-15-19-20(26(24-15)18-7-3-2-4-8-18)23-21(16-9-11-17(22)12-10-16)28-29(19,27)25-13-5-6-14-25/h2-4,7-12H,5-6,13-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide?
3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide has a molecular weight of 426.84 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide is sourced from PubChem (CID 2310716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).