3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine

C27H32FN4OPS — CID 4084664

IUPAC3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OC1CC(C)CC(C)(C)C1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C27H32FN4OPS/c1-18-15-21(17-27(3,4)16-18)33-34(35)24-19(2)30-32(20-11-7-6-8-12-20)26(24)29-25(31(34)5)22-13-9-10-14-23(22)28/h6-14,18,21H,15-17H2,1-5H3
InChIKeyRKDBNENIHZTSDP-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.51
Rot. Bonds4

About 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine

3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 4084664) has the molecular formula C27H32FN4OPS and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID4084664
Molecular FormulaC27H32FN4OPS
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OC1CC(C)CC(C)(C)C1)N(C)C(c1ccccc1F)=N2
InChIInChI=1S/C27H32FN4OPS/c1-18-15-21(17-27(3,4)16-18)33-34(35)24-19(2)30-32(20-11-7-6-8-12-20)26(24)29-25(31(34)5)22-13-9-10-14-23(22)28/h6-14,18,21H,15-17H2,1-5H3
InChIKeyRKDBNENIHZTSDP-UHFFFAOYSA-N
XLogP6.51
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine with MolForge

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Related Compounds

2-Cyclopropyl-1-methoxy-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2324483
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840
1-Ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323949
1-Ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323959
N,N-diethyl-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 3538455
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-(4-Fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4057477
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-Cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2310718
4-[3-(4-Fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 2322834
N-(3-fluorophenyl)-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322871
3-(2-Fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323957

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 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) is 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC(C)CC(C)(C)C1)N(C)C(c1ccccc1F)=N2.
What is the InChIKey of 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is RKDBNENIHZTSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN4OPS/c1-18-15-21(17-27(3,4)16-18)33-34(35)24-19(2)30-32(20-11-7-6-8-12-20)26(24)29-25(31(34)5)22-13-9-10-14-23(22)28/h6-14,18,21H,15-17H2,1-5H3.
What are the key properties of 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine?
3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 510.62 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 4084664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).