1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one

C14H14N2OS2 — CID 2989676

IUPAC1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one
SMILESCCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C14H14N2OS2/c1-2-14(17)16-11(13-6-4-8-19-13)9-10(15-16)12-5-3-7-18-12/h3-8,11H,2,9H2,1H3
InChIKeyFQLJWBZKYNHRGU-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.90
Rot. Bonds3

About 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one

1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one (PubChem CID 2989676) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one
PubChem CID2989676
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one
SMILESCCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C14H14N2OS2/c1-2-14(17)16-11(13-6-4-8-19-13)9-10(15-16)12-5-3-7-18-12/h3-8,11H,2,9H2,1H3
InChIKeyFQLJWBZKYNHRGU-UHFFFAOYSA-N
XLogP3.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one?
The IUPAC name of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one (CID 2989676) is 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one?
The canonical SMILES for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one is CCC(=O)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one?
The InChIKey is FQLJWBZKYNHRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-2-14(17)16-11(13-6-4-8-19-13)9-10(15-16)12-5-3-7-18-12/h3-8,11H,2,9H2,1H3.
What are the key properties of 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one?
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)propan-1-one is sourced from PubChem (CID 2989676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).