3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C25H26FN8O3P — CID 4135994

IUPAC3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C25H26FN8O3P/c1-18-23-25(33(29-18)13-3-12-27)28-24(19-4-6-20(26)7-5-19)31(2)38(23,32-14-16-37-17-15-32)30-21-8-10-22(11-9-21)34(35)36/h4-11H,3,13-17H2,1-2H3
InChIKeyPUOHSTDLVKBHBT-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.50
Rot. Bonds6

About 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 4135994) has the molecular formula C25H26FN8O3P and a molecular weight of 536.51 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID4135994
Molecular FormulaC25H26FN8O3P
Molecular Weight536.51 g/mol
Exact Mass536.18
IUPAC Name3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C25H26FN8O3P/c1-18-23-25(33(29-18)13-3-12-27)28-24(19-4-6-20(26)7-5-19)31(2)38(23,32-14-16-37-17-15-32)30-21-8-10-22(11-9-21)34(35)36/h4-11H,3,13-17H2,1-2H3
InChIKeyPUOHSTDLVKBHBT-UHFFFAOYSA-N
XLogP4.50
TPSA125.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 4135994) is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is PUOHSTDLVKBHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN8O3P/c1-18-23-25(33(29-18)13-3-12-27)28-24(19-4-6-20(26)7-5-19)31(2)38(23,32-14-16-37-17-15-32)30-21-8-10-22(11-9-21)34(35)36/h4-11H,3,13-17H2,1-2H3.
What are the key properties of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 536.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 4135994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).