4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

C28H27FN7O3P — CID 98389519

IUPAC4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1[P@@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H27FN7O3P/c1-20-26-28(35(31-20)24-8-4-3-5-9-24)30-27(21-11-13-22(29)14-12-21)33(2)40(26,34-15-17-39-18-16-34)32-23-7-6-10-25(19-23)36(37)38/h3-14,19H,15-18H2,1-2H3/t40-/m0/s1
InChIKeyVBEZGGIXEBEYAV-FAIXQHPJSA-N
MW559.54 g/mol
LogP5.57
Rot. Bonds5

About 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 98389519) has the molecular formula C28H27FN7O3P and a molecular weight of 559.54 g/mol. Its IUPAC name is 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

Compound Name4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID98389519
Molecular FormulaC28H27FN7O3P
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Name4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1[P@@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H27FN7O3P/c1-20-26-28(35(31-20)24-8-4-3-5-9-24)30-27(21-11-13-22(29)14-12-21)33(2)40(26,34-15-17-39-18-16-34)32-23-7-6-10-25(19-23)36(37)38/h3-14,19H,15-18H2,1-2H3/t40-/m0/s1
InChIKeyVBEZGGIXEBEYAV-FAIXQHPJSA-N
XLogP5.57
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The IUPAC name of 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) is 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.
What is the SMILES notation for 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The canonical SMILES for 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1[P@@](=Nc1cccc([N+](=O)[O-])c1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is VBEZGGIXEBEYAV-FAIXQHPJSA-N. The full InChI is InChI=1S/C28H27FN7O3P/c1-20-26-28(35(31-20)24-8-4-3-5-9-24)30-27(21-11-13-22(29)14-12-21)33(2)40(26,34-15-17-39-18-16-34)32-23-7-6-10-25(19-23)36(37)38/h3-14,19H,15-18H2,1-2H3/t40-/m0/s1.
What are the key properties of 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 559.54 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-(3-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 98389519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).