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

C28H27ClFN6OP — CID 4164064

IUPAC4-[1-(2-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1Cl)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H27ClFN6OP/c1-20-26-28(36(32-20)23-8-4-3-5-9-23)31-27(21-12-14-22(30)15-13-21)34(2)38(26,35-16-18-37-19-17-35)33-25-11-7-6-10-24(25)29/h3-15H,16-19H2,1-2H3
InChIKeyVWNAYUATFGPFDC-UHFFFAOYSA-N
MW548.99 g/mol
LogP6.32
Rot. Bonds4

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

4-[1-(2-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 4164064) has the molecular formula C28H27ClFN6OP and a molecular weight of 548.99 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)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-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
PubChem CID4164064
Molecular FormulaC28H27ClFN6OP
Molecular Weight548.99 g/mol
Exact Mass548.17
IUPAC Name4-[1-(2-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
SMILESCc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1Cl)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C28H27ClFN6OP/c1-20-26-28(36(32-20)23-8-4-3-5-9-23)31-27(21-12-14-22(30)15-13-21)34(2)38(26,35-16-18-37-19-17-35)33-25-11-7-6-10-24(25)29/h3-15H,16-19H2,1-2H3
InChIKeyVWNAYUATFGPFDC-UHFFFAOYSA-N
XLogP6.32
TPSA58.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.99
LogP ≤ 56.32
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-chlorophenyl)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-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 4164064) is 4-[1-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1Cl)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 4-[1-(2-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
The InChIKey is VWNAYUATFGPFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN6OP/c1-20-26-28(36(32-20)23-8-4-3-5-9-23)31-27(21-12-14-22(30)15-13-21)34(2)38(26,35-16-18-37-19-17-35)33-25-11-7-6-10-24(25)29/h3-15H,16-19H2,1-2H3.
What are the key properties of 4-[1-(2-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?
4-[1-(2-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 548.99 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 4164064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).