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

C17H19FN5OPS — CID 2324512

IUPAC3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C17H19FN5OPS/c1-4-24-25(26)15-12(2)21-23(11-5-10-19)17(15)20-16(22(25)3)13-6-8-14(18)9-7-13/h6-9H,4-5,11H2,1-3H3
InChIKeyMZXJQFHYVCVKKC-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.24
Rot. Bonds5

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

3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 2324512) has the molecular formula C17H19FN5OPS and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID2324512
Molecular FormulaC17H19FN5OPS
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C17H19FN5OPS/c1-4-24-25(26)15-12(2)21-23(11-5-10-19)17(15)20-16(22(25)3)13-6-8-14(18)9-7-13/h6-9H,4-5,11H2,1-3H3
InChIKeyMZXJQFHYVCVKKC-UHFFFAOYSA-N
XLogP3.24
TPSA66.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-Fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,3-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320436
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-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324602
3-[1-(Diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324507
3-(7-Methyl-3-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
CID 2320466
3-[1-(Diethylamino)-3-(4-iodophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320464
2-Cyclopropyl-1-methoxy-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2324483
3-[1-(Azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2319690
3-[3-(4-Fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320423
3-[3-(4-Fluorophenyl)-7-methyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320437
3-[1-(Diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320438
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 2324512) is 3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is CCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C.
What is the InChIKey of 3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is MZXJQFHYVCVKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN5OPS/c1-4-24-25(26)15-12(2)21-23(11-5-10-19)17(15)20-16(22(25)3)13-6-8-14(18)9-7-13/h6-9H,4-5,11H2,1-3H3.
What are the key properties of 3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 391.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2324512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).