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

C28H26Cl2FN6OP — CID 4127767

IUPAC4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1c(Cl)cccc1Cl)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H26Cl2FN6OP/c1-19-26-28(37(33-19)22-7-4-3-5-8-22)32-27(20-11-13-21(31)14-12-20)35(2)39(26,36-15-17-38-18-16-36)34-25-23(29)9-6-10-24(25)30/h3-14H,15-18H2,1-2H3
InChIKeyIMMOQYOIVBIZAI-UHFFFAOYSA-N
MW583.44 g/mol
LogP6.97
Rot. Bonds4

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

4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 4127767) has the molecular formula C28H26Cl2FN6OP and a molecular weight of 583.44 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

Compound Name4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID4127767
Molecular FormulaC28H26Cl2FN6OP
Molecular Weight583.44 g/mol
Exact Mass582.13
IUPAC Name4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1c(Cl)cccc1Cl)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H26Cl2FN6OP/c1-19-26-28(37(33-19)22-7-4-3-5-8-22)32-27(20-11-13-21(31)14-12-20)35(2)39(26,36-15-17-38-18-16-36)34-25-23(29)9-6-10-24(25)30/h3-14H,15-18H2,1-2H3
InChIKeyIMMOQYOIVBIZAI-UHFFFAOYSA-N
XLogP6.97
TPSA58.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.44
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The IUPAC name of 4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 4127767) is 4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.
What is the SMILES notation for 4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The canonical SMILES for 4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1c(Cl)cccc1Cl)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is IMMOQYOIVBIZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN6OP/c1-19-26-28(37(33-19)22-7-4-3-5-8-22)32-27(20-11-13-21(31)14-12-20)35(2)39(26,36-15-17-38-18-16-36)34-25-23(29)9-6-10-24(25)30/h3-14H,15-18H2,1-2H3.
What are the key properties of 4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 583.44 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 4127767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).