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

C19H24FN6PS — CID 2324507

IUPAC3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCCN(CC)P1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C19H24FN6PS/c1-5-25(6-2)27(28)17-14(3)23-26(13-7-12-21)19(17)22-18(24(27)4)15-8-10-16(20)11-9-15/h8-11H,5-7,13H2,1-4H3
InChIKeyWPRUOZPHCVHUHU-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.54
Rot. Bonds6

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

3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 2324507) has the molecular formula C19H24FN6PS and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID2324507
Molecular FormulaC19H24FN6PS
Molecular Weight418.48 g/mol
Exact Mass418.15
IUPAC Name3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCCN(CC)P1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C19H24FN6PS/c1-5-25(6-2)27(28)17-14(3)23-26(13-7-12-21)19(17)22-18(24(27)4)15-8-10-16(20)11-9-15/h8-11H,5-7,13H2,1-4H3
InChIKeyWPRUOZPHCVHUHU-UHFFFAOYSA-N
XLogP3.54
TPSA60.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.54
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

5-Amino-1-benzyl-3-methyl-1H-pyrazole-4-carbonitrile
CID 683821
N-[2-(2-cyanoethyl)-5-methyl-3-pyrazolyl]-N''-methylbenzenecarboximidamide
CID 2324502
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-fluoro-N'-methylbenzenecarboximidamide
CID 2324519
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-(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-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluoro-N'-methylbenzenecarboximidamide
CID 2324656
3-[1-(2-Chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324522
3-[4-(3-fluorophenyl)-1,3-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine
CID 12751451
3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine
CID 12751456
4-[[1-(2-fluorophenyl)ethylamino]methyl]-N,N,1-trimethyl-3-propan-2-ylpyrazol-5-amine
CID 53540110

Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 2324507) is 3-[1-(diethylamino)-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-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is CCN(CC)P1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C.
What is the InChIKey of 3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is WPRUOZPHCVHUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN6PS/c1-5-25(6-2)27(28)17-14(3)23-26(13-7-12-21)19(17)22-18(24(27)4)15-8-10-16(20)11-9-15/h8-11H,5-7,13H2,1-4H3.
What are the key properties of 3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 418.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2324507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).