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

C19H22FN6OPS — CID 2324517

IUPAC3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C19H22FN6OPS/c1-14-17-19(26(23-14)9-3-8-21)22-18(15-4-6-16(20)7-5-15)24(2)28(17,29)25-10-12-27-13-11-25/h4-7H,3,9-13H2,1-2H3
InChIKeyRVKJEUJJGDGPOJ-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.54
Rot. Bonds4

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

3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 2324517) has the molecular formula C19H22FN6OPS and a molecular weight of 432.47 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID2324517
Molecular FormulaC19H22FN6OPS
Molecular Weight432.47 g/mol
Exact Mass432.13
IUPAC Name3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C19H22FN6OPS/c1-14-17-19(26(23-14)9-3-8-21)22-18(15-4-6-16(20)7-5-15)24(2)28(17,29)25-10-12-27-13-11-25/h4-7H,3,9-13H2,1-2H3
InChIKeyRVKJEUJJGDGPOJ-UHFFFAOYSA-N
XLogP2.54
TPSA69.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.54
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

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
4-(2,7-Dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl)morpholine
CID 2322845
3-[1-(Diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324507
3-[1-(2-Chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4576336
3-(7-Methyl-3-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
CID 2320466
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 2324517) is 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(N1CCOCC1)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is RVKJEUJJGDGPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN6OPS/c1-14-17-19(26(23-14)9-3-8-21)22-18(15-4-6-16(20)7-5-15)24(2)28(17,29)25-10-12-27-13-11-25/h4-7H,3,9-13H2,1-2H3.
What are the key properties of 3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[3-(4-fluorophenyl)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 432.47 g/mol, XLogP of 2.54, 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)-2,7-dimethyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2324517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).