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

C28H27FN7O3P — CID 3289798

IUPAC4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1[N+](=O)[O-])(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H27FN7O3P/c1-20-26-28(35(31-20)23-8-4-3-5-9-23)30-27(21-12-14-22(29)15-13-21)33(2)40(26,34-16-18-39-19-17-34)32-24-10-6-7-11-25(24)36(37)38/h3-15H,16-19H2,1-2H3
InChIKeyRUXVMCNJPOYIAA-UHFFFAOYSA-N
MW559.54 g/mol
LogP5.57
Rot. Bonds5

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

4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 3289798) has the molecular formula C28H27FN7O3P and a molecular weight of 559.54 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID3289798
Molecular FormulaC28H27FN7O3P
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Name4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1[N+](=O)[O-])(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H27FN7O3P/c1-20-26-28(35(31-20)23-8-4-3-5-9-23)30-27(21-12-14-22(29)15-13-21)33(2)40(26,34-16-18-39-19-17-34)32-24-10-6-7-11-25(24)36(37)38/h3-15H,16-19H2,1-2H3
InChIKeyRUXVMCNJPOYIAA-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The IUPAC name of 4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 3289798) is 4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The canonical SMILES for 4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1[N+](=O)[O-])(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is RUXVMCNJPOYIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN7O3P/c1-20-26-28(35(31-20)23-8-4-3-5-9-23)30-27(21-12-14-22(29)15-13-21)33(2)40(26,34-16-18-39-19-17-34)32-24-10-6-7-11-25(24)36(37)38/h3-15H,16-19H2,1-2H3.
What are the key properties of 4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-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-[3-(4-fluorophenyl)-2,7-dimethyl-1-(2-nitrophenyl)imino-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 3289798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).