3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

C19H18FN4OPS — CID 2323957

IUPAC3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C
InChIInChI=1S/C19H18FN4OPS/c1-13-17-19(24(22-13)14-9-5-4-6-10-14)21-18(23(2)26(17,27)25-3)15-11-7-8-12-16(15)20/h4-12H,1-3H3
InChIKeyLJBPOVOBOQMGLF-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.92
Rot. Bonds3

About 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 2323957) has the molecular formula C19H18FN4OPS and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID2323957
Molecular FormulaC19H18FN4OPS
Molecular Weight400.42 g/mol
Exact Mass400.09
IUPAC Name3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C
InChIInChI=1S/C19H18FN4OPS/c1-13-17-19(24(22-13)14-9-5-4-6-10-14)21-18(23(2)26(17,27)25-3)15-11-7-8-12-16(15)20/h4-12H,1-3H3
InChIKeyLJBPOVOBOQMGLF-UHFFFAOYSA-N
XLogP3.92
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.92
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

4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
2-fluoro-N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 3550085
N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide
CID 2322839
2,7-dimethyl-1-(morpholin-4-yl)-3,5-diphenyl-2,5-dihydro-1H-1l5-pyrazolo[4,3-c][1,5,2]diazaphosphinin-1-one
CID 2323948
3-[3-(4-Fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324510
3-[1-Ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,3-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324512
3-[1-Ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324602
N-[4-(dimethylamino)benzylidene]-N-(1,3-diphenyl-1H-pyrazol-5-yl)amine
CID 9600136
4-(2,7-Dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl)morpholine
CID 2322845
N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 2310717
3-[1-(Diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324507

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 2323957) is 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is COP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C.
What is the InChIKey of 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is LJBPOVOBOQMGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN4OPS/c1-13-17-19(24(22-13)14-9-5-4-6-10-14)21-18(23(2)26(17,27)25-3)15-11-7-8-12-16(15)20/h4-12H,1-3H3.
What are the key properties of 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 400.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 2323957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).