3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C16H17FN5OPS — CID 2324510

IUPAC3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C16H17FN5OPS/c1-11-14-16(22(20-11)10-4-9-18)19-15(21(2)24(14,25)23-3)12-5-7-13(17)8-6-12/h5-8H,4,10H2,1-3H3
InChIKeyJPYWWAYEZKAZKM-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.85
Rot. Bonds4

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

3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 2324510) has the molecular formula C16H17FN5OPS and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID2324510
Molecular FormulaC16H17FN5OPS
Molecular Weight377.39 g/mol
Exact Mass377.09
IUPAC Name3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C16H17FN5OPS/c1-11-14-16(22(20-11)10-4-9-18)19-15(21(2)24(14,25)23-3)12-5-7-13(17)8-6-12/h5-8H,4,10H2,1-3H3
InChIKeyJPYWWAYEZKAZKM-UHFFFAOYSA-N
XLogP2.85
TPSA66.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 2324510) is 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is COP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is JPYWWAYEZKAZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN5OPS/c1-11-14-16(22(20-11)10-4-9-18)19-15(21(2)24(14,25)23-3)12-5-7-13(17)8-6-12/h5-8H,4,10H2,1-3H3.
What are the key properties of 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 377.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2324510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).