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

C28H26BrFN7O3P — CID 99666578

IUPAC4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C28H26BrFN7O3P/c1-19-26-28(36(32-19)20-8-4-3-5-9-20)31-27(22-10-6-7-11-24(22)30)34(2)41(26,35-14-16-40-17-15-35)33-25-13-12-21(37(38)39)18-23(25)29/h3-13,18H,14-17H2,1-2H3/t41-/m1/s1
InChIKeyAKCPVJHQPOMSSK-VQJSHJPSSA-N
MW638.44 g/mol
LogP6.33
Rot. Bonds5

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

4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 99666578) has the molecular formula C28H26BrFN7O3P and a molecular weight of 638.44 g/mol. Its IUPAC name is 4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

Compound Name4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID99666578
Molecular FormulaC28H26BrFN7O3P
Molecular Weight638.44 g/mol
Exact Mass637.10
IUPAC Name4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C28H26BrFN7O3P/c1-19-26-28(36(32-19)20-8-4-3-5-9-20)31-27(22-10-6-7-11-24(22)30)34(2)41(26,35-14-16-40-17-15-35)33-25-13-12-21(37(38)39)18-23(25)29/h3-13,18H,14-17H2,1-2H3/t41-/m1/s1
InChIKeyAKCPVJHQPOMSSK-VQJSHJPSSA-N
XLogP6.33
TPSA101.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.44
LogP ≤ 56.33
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-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The IUPAC name of 4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 99666578) is 4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.
What is the SMILES notation for 4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The canonical SMILES for 4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1[P@](=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2.
What is the InChIKey of 4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is AKCPVJHQPOMSSK-VQJSHJPSSA-N. The full InChI is InChI=1S/C28H26BrFN7O3P/c1-19-26-28(36(32-19)20-8-4-3-5-9-20)31-27(22-10-6-7-11-24(22)30)34(2)41(26,35-14-16-40-17-15-35)33-25-13-12-21(37(38)39)18-23(25)29/h3-13,18H,14-17H2,1-2H3/t41-/m1/s1.
What are the key properties of 4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 638.44 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(2-bromo-4-nitrophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 99666578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).