1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

C20H23F3N4OS2 — CID 112826164

IUPAC1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(CC(F)(F)F)CC1)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C20H23F3N4OS2/c21-20(22,23)14-26-7-3-6-25(8-9-26)13-19(28)27-16(18-5-2-11-30-18)12-15(24-27)17-4-1-10-29-17/h1-2,4-5,10-11,16H,3,6-9,12-14H2
InChIKeyBCIZQKKHZMKWCU-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.06
Rot. Bonds5

About 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 112826164) has the molecular formula C20H23F3N4OS2 and a molecular weight of 456.56 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID112826164
Molecular FormulaC20H23F3N4OS2
Molecular Weight456.56 g/mol
Exact Mass456.13
IUPAC Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(CC(F)(F)F)CC1)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C20H23F3N4OS2/c21-20(22,23)14-26-7-3-6-25(8-9-26)13-19(28)27-16(18-5-2-11-30-18)12-15(24-27)17-4-1-10-29-17/h1-2,4-5,10-11,16H,3,6-9,12-14H2
InChIKeyBCIZQKKHZMKWCU-UHFFFAOYSA-N
XLogP4.06
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826191
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55830854
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 17413897
4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 78818659
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 1419671
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
2-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 30126247
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 30253615
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 7424576

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (CID 112826164) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is O=C(CN1CCCN(CC(F)(F)F)CC1)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is BCIZQKKHZMKWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4OS2/c21-20(22,23)14-26-7-3-6-25(8-9-26)13-19(28)27-16(18-5-2-11-30-18)12-15(24-27)17-4-1-10-29-17/h1-2,4-5,10-11,16H,3,6-9,12-14H2.
What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 456.56 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 112826164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).