4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine

C30H30BrFN7O3P — CID 4083098

IUPAC4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccc([N+](=O)[O-])cc1Br)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C30H30BrFN7O3P/c1-19-17-37(18-20(2)42-19)43(35-27-15-14-23(39(40)41)16-25(27)31)28-21(3)34-38(22-10-6-5-7-11-22)30(28)33-29(36(43)4)24-12-8-9-13-26(24)32/h5-16,19-20H,17-18H2,1-4H3
InChIKeyQRHXIVUKFZQGFG-UHFFFAOYSA-N
MW666.49 g/mol
LogP7.11
Rot. Bonds5

About 4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine

4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (PubChem CID 4083098) has the molecular formula C30H30BrFN7O3P and a molecular weight of 666.49 g/mol. Its IUPAC name is 4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
PubChem CID4083098
Molecular FormulaC30H30BrFN7O3P
Molecular Weight666.49 g/mol
Exact Mass665.13
IUPAC Name4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccc([N+](=O)[O-])cc1Br)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C30H30BrFN7O3P/c1-19-17-37(18-20(2)42-19)43(35-27-15-14-23(39(40)41)16-25(27)31)28-21(3)34-38(22-10-6-5-7-11-22)30(28)33-29(36(43)4)24-12-8-9-13-26(24)32/h5-16,19-20H,17-18H2,1-4H3
InChIKeyQRHXIVUKFZQGFG-UHFFFAOYSA-N
XLogP7.11
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.49
LogP ≤ 57.11
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-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (CID 4083098) is 4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccc([N+](=O)[O-])cc1Br)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1F)=N2.
What is the InChIKey of 4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
The InChIKey is QRHXIVUKFZQGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrFN7O3P/c1-19-17-37(18-20(2)42-19)43(35-27-15-14-23(39(40)41)16-25(27)31)28-21(3)34-38(22-10-6-5-7-11-22)30(28)33-29(36(43)4)24-12-8-9-13-26(24)32/h5-16,19-20H,17-18H2,1-4H3.
What are the key properties of 4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?
4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine has a molecular weight of 666.49 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 4083098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).