1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

C21H22N4OS2 — CID 39975545

IUPAC1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESC[C@@H]1c2cccn2CCN1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C21H22N4OS2/c1-15-17-5-2-8-23(17)9-10-24(15)14-21(26)25-18(20-7-4-12-28-20)13-16(22-25)19-6-3-11-27-19/h2-8,11-12,15,18H,9-10,13-14H2,1H3/t15-,18-/m1/s1
InChIKeyPAURIBPALPUSEJ-CRAIPNDOSA-N
MW410.57 g/mol
LogP4.37
Rot. Bonds4

About 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone

1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (PubChem CID 39975545) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
PubChem CID39975545
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
SMILESC[C@@H]1c2cccn2CCN1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C21H22N4OS2/c1-15-17-5-2-8-23(17)9-10-24(15)14-21(26)25-18(20-7-4-12-28-20)13-16(22-25)19-6-3-11-27-19/h2-8,11-12,15,18H,9-10,13-14H2,1H3/t15-,18-/m1/s1
InChIKeyPAURIBPALPUSEJ-CRAIPNDOSA-N
XLogP4.37
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone with MolForge

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Related Compounds

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-hydroxypiperidin-1-yl)ethanone
CID 51171887
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554159
[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9324732
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 7424576
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41117291
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-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 41217656
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone (CID 39975545) is 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is C[C@@H]1c2cccn2CCN1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1.
What is the InChIKey of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
The InChIKey is PAURIBPALPUSEJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-15-17-5-2-8-23(17)9-10-24(15)14-21(26)25-18(20-7-4-12-28-20)13-16(22-25)19-6-3-11-27-19/h2-8,11-12,15,18H,9-10,13-14H2,1H3/t15-,18-/m1/s1.
What are the key properties of 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone?
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone has a molecular weight of 410.57 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone is sourced from PubChem (CID 39975545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).