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

C25H27N8O3P — CID 25358602

IUPAC3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccccc1)=N2
InChIInChI=1S/C25H27N8O3P/c1-19-23-25(32(28-19)14-6-13-26)27-24(20-7-4-3-5-8-20)30(2)37(23,31-15-17-36-18-16-31)29-21-9-11-22(12-10-21)33(34)35/h3-5,7-12H,6,14-18H2,1-2H3/t37-/m1/s1
InChIKeyBRPSASJDRRJJMY-DIPNUNPCSA-N
MW518.52 g/mol
LogP4.36
Rot. Bonds6

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

3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 25358602) has the molecular formula C25H27N8O3P and a molecular weight of 518.52 g/mol. Its IUPAC name is 3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID25358602
Molecular FormulaC25H27N8O3P
Molecular Weight518.52 g/mol
Exact Mass518.19
IUPAC Name3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccccc1)=N2
InChIInChI=1S/C25H27N8O3P/c1-19-23-25(32(28-19)14-6-13-26)27-24(20-7-4-3-5-8-20)30(2)37(23,31-15-17-36-18-16-31)29-21-9-11-22(12-10-21)33(34)35/h3-5,7-12H,6,14-18H2,1-2H3/t37-/m1/s1
InChIKeyBRPSASJDRRJJMY-DIPNUNPCSA-N
XLogP4.36
TPSA125.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.36
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-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 25358602) is 3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(C)C(c1ccccc1)=N2.
What is the InChIKey of 3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is BRPSASJDRRJJMY-DIPNUNPCSA-N. The full InChI is InChI=1S/C25H27N8O3P/c1-19-23-25(32(28-19)14-6-13-26)27-24(20-7-4-3-5-8-20)30(2)37(23,31-15-17-36-18-16-31)29-21-9-11-22(12-10-21)33(34)35/h3-5,7-12H,6,14-18H2,1-2H3/t37-/m1/s1.
What are the key properties of 3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 518.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-3-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 25358602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).