5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one

C13H14N4O2S — CID 2927472

IUPAC5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cccs1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C13H14N4O2S/c1-6-9(12(18)16-14-6)11(8-4-3-5-20-8)10-7(2)15-17-13(10)19/h3-5,11H,1-2H3,(H2,14,16,18)(H2,15,17,19)
InChIKeySPJJRNQSPPKUHI-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.58
Rot. Bonds3

About 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 2927472) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID2927472
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cccs1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C13H14N4O2S/c1-6-9(12(18)16-14-6)11(8-4-3-5-20-8)10-7(2)15-17-13(10)19/h3-5,11H,1-2H3,(H2,14,16,18)(H2,15,17,19)
InChIKeySPJJRNQSPPKUHI-UHFFFAOYSA-N
XLogP1.58
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one (CID 2927472) is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1cccs1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is SPJJRNQSPPKUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-6-9(12(18)16-14-6)11(8-4-3-5-20-8)10-7(2)15-17-13(10)19/h3-5,11H,1-2H3,(H2,14,16,18)(H2,15,17,19).
What are the key properties of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 290.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-thiophen-2-ylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2927472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).