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

C25H25BrFN8O3P — CID 3278391

IUPAC3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C25H25BrFN8O3P/c1-17-23-25(34(30-17)11-5-10-28)29-24(19-6-3-4-7-21(19)27)32(2)39(23,33-12-14-38-15-13-33)31-22-9-8-18(35(36)37)16-20(22)26/h3-4,6-9,16H,5,11-15H2,1-2H3
InChIKeyYPLCXMRKMBMEFI-UHFFFAOYSA-N
MW615.40 g/mol
LogP5.26
Rot. Bonds6

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

3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 3278391) has the molecular formula C25H25BrFN8O3P and a molecular weight of 615.40 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID3278391
Molecular FormulaC25H25BrFN8O3P
Molecular Weight615.40 g/mol
Exact Mass614.10
IUPAC Name3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C25H25BrFN8O3P/c1-17-23-25(34(30-17)11-5-10-28)29-24(19-6-3-4-7-21(19)27)32(2)39(23,33-12-14-38-15-13-33)31-22-9-8-18(35(36)37)16-20(22)26/h3-4,6-9,16H,5,11-15H2,1-2H3
InChIKeyYPLCXMRKMBMEFI-UHFFFAOYSA-N
XLogP5.26
TPSA125.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.40
LogP ≤ 55.26
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-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 3278391) is 3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2.
What is the InChIKey of 3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is YPLCXMRKMBMEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFN8O3P/c1-17-23-25(34(30-17)11-5-10-28)29-24(19-6-3-4-7-21(19)27)32(2)39(23,33-12-14-38-15-13-33)31-22-9-8-18(35(36)37)16-20(22)26/h3-4,6-9,16H,5,11-15H2,1-2H3.
What are the key properties of 3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 615.40 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 3278391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).