3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C25H26ClFN7OP — CID 4576336

IUPAC3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=Nc1ccccc1Cl)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C25H26ClFN7OP/c1-18-23-25(34(30-18)13-7-12-28)29-24(19-8-3-5-10-21(19)27)32(2)36(23,33-14-16-35-17-15-33)31-22-11-6-4-9-20(22)26/h3-6,8-11H,7,13-17H2,1-2H3
InChIKeyALCGWCBWKOJWCB-UHFFFAOYSA-N
MW525.96 g/mol
LogP5.24
Rot. Bonds5

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

3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 4576336) has the molecular formula C25H26ClFN7OP and a molecular weight of 525.96 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID4576336
Molecular FormulaC25H26ClFN7OP
Molecular Weight525.96 g/mol
Exact Mass525.16
IUPAC Name3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=Nc1ccccc1Cl)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C25H26ClFN7OP/c1-18-23-25(34(30-18)13-7-12-28)29-24(19-8-3-5-10-21(19)27)32(2)36(23,33-14-16-35-17-15-33)31-22-11-6-4-9-20(22)26/h3-6,8-11H,7,13-17H2,1-2H3
InChIKeyALCGWCBWKOJWCB-UHFFFAOYSA-N
XLogP5.24
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 4576336) is 3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=Nc1ccccc1Cl)(N1CCOCC1)N(C)C(c1ccccc1F)=N2.
What is the InChIKey of 3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is ALCGWCBWKOJWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN7OP/c1-18-23-25(34(30-18)13-7-12-28)29-24(19-8-3-5-10-21(19)27)32(2)36(23,33-14-16-35-17-15-33)31-22-11-6-4-9-20(22)26/h3-6,8-11H,7,13-17H2,1-2H3.
What are the key properties of 3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 525.96 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 4576336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).