5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one

C10H12N2OS — CID 86106923

IUPAC5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one
SMILESCC1=NN(C(C)c2ccsc2)C(=O)C1
InChIInChI=1S/C10H12N2OS/c1-7-5-10(13)12(11-7)8(2)9-3-4-14-6-9/h3-4,6,8H,5H2,1-2H3
InChIKeyYXIVUJWWQRGFRC-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.42
Rot. Bonds2

About 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one

5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one (PubChem CID 86106923) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one
PubChem CID86106923
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one
SMILESCC1=NN(C(C)c2ccsc2)C(=O)C1
InChIInChI=1S/C10H12N2OS/c1-7-5-10(13)12(11-7)8(2)9-3-4-14-6-9/h3-4,6,8H,5H2,1-2H3
InChIKeyYXIVUJWWQRGFRC-UHFFFAOYSA-N
XLogP2.42
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one (CID 86106923) is 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one is CC1=NN(C(C)c2ccsc2)C(=O)C1.
What is the InChIKey of 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one?
The InChIKey is YXIVUJWWQRGFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-7-5-10(13)12(11-7)8(2)9-3-4-14-6-9/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one?
5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one has a molecular weight of 208.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 86106923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).