2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine

C30H34FN4OPS — CID 4523034

IUPAC2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C1CC1)C(c1ccccc1F)=N2
InChIInChI=1S/C30H34FN4OPS/c1-19-26-28(34(33-19)21-10-6-5-7-11-21)32-27(23-12-8-9-13-24(23)31)35(22-14-15-22)37(26,38)36-25-18-20-16-17-30(25,4)29(20,2)3/h5-13,20,22,25H,14-18H2,1-4H3
InChIKeyFEXIZVYFZUUYQH-UHFFFAOYSA-N
MW548.67 g/mol
LogP7.04
Rot. Bonds5

About 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine

2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 4523034) has the molecular formula C30H34FN4OPS and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID4523034
Molecular FormulaC30H34FN4OPS
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C1CC1)C(c1ccccc1F)=N2
InChIInChI=1S/C30H34FN4OPS/c1-19-26-28(34(33-19)21-10-6-5-7-11-21)32-27(23-12-8-9-13-24(23)31)35(22-14-15-22)37(26,38)36-25-18-20-16-17-30(25,4)29(20,2)3/h5-13,20,22,25H,14-18H2,1-4H3
InChIKeyFEXIZVYFZUUYQH-UHFFFAOYSA-N
XLogP7.04
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4049661
3-(2-Fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4115106
1-(4-Tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2324548
3-(4-Fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 3691791
3-[3-(2-Fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4071250
2-Cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4082854
3-(2-Fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4084664
3-(2-Fluorophenyl)-2,7-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4102306
3-(4-Fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4565181
3-[3-(4-Fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 5108176
3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 11865066
3-[(1R)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 18389831

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 4523034) is 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C1CC1)C(c1ccccc1F)=N2.
What is the InChIKey of 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is FEXIZVYFZUUYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN4OPS/c1-19-26-28(34(33-19)21-10-6-5-7-11-21)32-27(23-12-8-9-13-24(23)31)35(22-14-15-22)37(26,38)36-25-18-20-16-17-30(25,4)29(20,2)3/h5-13,20,22,25H,14-18H2,1-4H3.
What are the key properties of 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?
2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 548.67 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 4523034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).