4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide

C20H25N5O2S2 — CID 78818659

IUPAC4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(CC(=O)N2N=C(c3cccs3)CC2c2cccs2)CC1
InChIInChI=1S/C20H25N5O2S2/c1-2-21-20(27)24-9-7-23(8-10-24)14-19(26)25-16(18-6-4-12-29-18)13-15(22-25)17-5-3-11-28-17/h3-6,11-12,16H,2,7-10,13-14H2,1H3,(H,21,27)
InChIKeyQZEGGFHKCMJOPN-UHFFFAOYSA-N
MW431.59 g/mol
LogP2.83
Rot. Bonds5

About 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide

4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 78818659) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
PubChem CID78818659
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC Name4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(CC(=O)N2N=C(c3cccs3)CC2c2cccs2)CC1
InChIInChI=1S/C20H25N5O2S2/c1-2-21-20(27)24-9-7-23(8-10-24)14-19(26)25-16(18-6-4-12-29-18)13-15(22-25)17-5-3-11-28-17/h3-6,11-12,16H,2,7-10,13-14H2,1H3,(H,21,27)
InChIKeyQZEGGFHKCMJOPN-UHFFFAOYSA-N
XLogP2.83
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
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
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
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 17413897
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55830854
1-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55816493
3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41117291
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 27071830
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 1419671

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide (CID 78818659) is 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(CC(=O)N2N=C(c3cccs3)CC2c2cccs2)CC1.
What is the InChIKey of 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is QZEGGFHKCMJOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-2-21-20(27)24-9-7-23(8-10-24)14-19(26)25-16(18-6-4-12-29-18)13-15(22-25)17-5-3-11-28-17/h3-6,11-12,16H,2,7-10,13-14H2,1H3,(H,21,27).
What are the key properties of 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide?
4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 431.59 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 78818659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).