2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one

C22H25FN4O2S2 — CID 74417785

IUPAC2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one
SMILESCCCC1CC(=O)NC(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)N1
InChIInChI=1S/C22H25FN4O2S2/c1-2-4-16-11-20(28)25-22(24-16)31-13-21(29)27-18(14-6-8-15(23)9-7-14)12-17(26-27)19-5-3-10-30-19/h3,5-10,16,18,22,24H,2,4,11-13H2,1H3,(H,25,28)
InChIKeyWDRZWNJUJXPROH-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.86
Rot. Bonds7

About 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one

2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one (PubChem CID 74417785) has the molecular formula C22H25FN4O2S2 and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one
PubChem CID74417785
Molecular FormulaC22H25FN4O2S2
Molecular Weight460.60 g/mol
Exact Mass460.14
IUPAC Name2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one
SMILESCCCC1CC(=O)NC(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)N1
InChIInChI=1S/C22H25FN4O2S2/c1-2-4-16-11-20(28)25-22(24-16)31-13-21(29)27-18(14-6-8-15(23)9-7-14)12-17(26-27)19-5-3-10-30-19/h3,5-10,16,18,22,24H,2,4,11-13H2,1H3,(H,25,28)
InChIKeyWDRZWNJUJXPROH-UHFFFAOYSA-N
XLogP3.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-(trifluoromethyl)-1,3-diazinan-4-one
CID 74417806
1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 78356656
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
2-cyclohexylsulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 23851097
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylphenyl)sulfanylethanone
CID 7157555
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 1419671
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
1-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
CID 93133280
[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 92965945
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060629
2-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92519480

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one (CID 74417785) is 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one is CCCC1CC(=O)NC(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)N1.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one?
The InChIKey is WDRZWNJUJXPROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S2/c1-2-4-16-11-20(28)25-22(24-16)31-13-21(29)27-18(14-6-8-15(23)9-7-14)12-17(26-27)19-5-3-10-30-19/h3,5-10,16,18,22,24H,2,4,11-13H2,1H3,(H,25,28).
What are the key properties of 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one?
2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one has a molecular weight of 460.60 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6-propyl-1,3-diazinan-4-one is sourced from PubChem (CID 74417785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).