3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C25H33FN5OPS — CID 3573560

IUPAC3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(OC1CC(C)CCC1C(C)C)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C25H33FN5OPS/c1-16(2)21-12-7-17(3)15-22(21)32-33(34)23-18(4)29-31(14-6-13-27)25(23)28-24(30(33)5)19-8-10-20(26)11-9-19/h8-11,16-17,21-22H,6-7,12,14-15H2,1-5H3
InChIKeyLJBFJMWZLRNUKN-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.68
Rot. Bonds6

About 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 3573560) has the molecular formula C25H33FN5OPS and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID3573560
Molecular FormulaC25H33FN5OPS
Molecular Weight501.61 g/mol
Exact Mass501.21
IUPAC Name3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(OC1CC(C)CCC1C(C)C)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C25H33FN5OPS/c1-16(2)21-12-7-17(3)15-22(21)32-33(34)23-18(4)29-31(14-6-13-27)25(23)28-24(30(33)5)19-8-10-20(26)11-9-19/h8-11,16-17,21-22H,6-7,12,14-15H2,1-5H3
InChIKeyLJBFJMWZLRNUKN-UHFFFAOYSA-N
XLogP5.68
TPSA66.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.68
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-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 3573560) is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(OC1CC(C)CCC1C(C)C)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is LJBFJMWZLRNUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN5OPS/c1-16(2)21-12-7-17(3)15-22(21)32-33(34)23-18(4)29-31(14-6-13-27)25(23)28-24(30(33)5)19-8-10-20(26)11-9-19/h8-11,16-17,21-22H,6-7,12,14-15H2,1-5H3.
What are the key properties of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 501.61 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 3573560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).