3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide

C17H21N3O2S — CID 756241

IUPAC3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)C3)cc1
InChIInChI=1S/C17H21N3O2S/c1-11(2)8-16(21)18-17-14-9-23(22)10-15(14)19-20(17)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,18,21)
InChIKeyCIGQRFKZAIQLEA-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.93
Rot. Bonds4

About 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide

3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (PubChem CID 756241) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
PubChem CID756241
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)C3)cc1
InChIInChI=1S/C17H21N3O2S/c1-11(2)8-16(21)18-17-14-9-23(22)10-15(14)19-20(17)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,18,21)
InChIKeyCIGQRFKZAIQLEA-UHFFFAOYSA-N
XLogP2.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The IUPAC name of 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (CID 756241) is 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The canonical SMILES for 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is Cc1ccc(-n2nc3c(c2NC(=O)CC(C)C)CS(=O)C3)cc1.
What is the InChIKey of 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The InChIKey is CIGQRFKZAIQLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(2)8-16(21)18-17-14-9-23(22)10-15(14)19-20(17)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,18,21).
What are the key properties of 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide has a molecular weight of 331.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is sourced from PubChem (CID 756241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).