N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide

C16H19N3O3S — CID 4592237

IUPACN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESCCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CS(=O)(=O)C2
InChIInChI=1S/C16H19N3O3S/c1-4-15(20)17-16-12-8-23(21,22)9-13(12)18-19(16)14-6-5-10(2)7-11(14)3/h5-7H,4,8-9H2,1-3H3,(H,17,20)
InChIKeyVGRBUVPNSGZGBC-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.27
Rot. Bonds3

About N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide

N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (PubChem CID 4592237) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
PubChem CID4592237
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESCCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CS(=O)(=O)C2
InChIInChI=1S/C16H19N3O3S/c1-4-15(20)17-16-12-8-23(21,22)9-13(12)18-19(16)14-6-5-10(2)7-11(14)3/h5-7H,4,8-9H2,1-3H3,(H,17,20)
InChIKeyVGRBUVPNSGZGBC-UHFFFAOYSA-N
XLogP2.27
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (CID 4592237) is N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is CCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The InChIKey is VGRBUVPNSGZGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-15(20)17-16-12-8-23(21,22)9-13(12)18-19(16)14-6-5-10(2)7-11(14)3/h5-7H,4,8-9H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide has a molecular weight of 333.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is sourced from PubChem (CID 4592237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).