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

C17H21N3O3S — CID 5140889

IUPAC2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CS(=O)(=O)C3)cc1
InChIInChI=1S/C17H21N3O3S/c1-11-5-7-12(8-6-11)20-15(18-16(21)17(2,3)4)13-9-24(22,23)10-14(13)19-20/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyGZTYEAQTGKJYBK-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.59
Rot. Bonds2

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

2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (PubChem CID 5140889) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
PubChem CID5140889
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CS(=O)(=O)C3)cc1
InChIInChI=1S/C17H21N3O3S/c1-11-5-7-12(8-6-11)20-15(18-16(21)17(2,3)4)13-9-24(22,23)10-14(13)19-20/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyGZTYEAQTGKJYBK-UHFFFAOYSA-N
XLogP2.59
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
3-methyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5066283
4-methoxy-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5111017
N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide
CID 3503963
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
CID 41427001
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 5140928
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 18586375
1-(4-chlorophenyl)-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
CID 4192688
N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 18586494
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 44892823
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methylpropanamide
CID 4303783

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (CID 5140889) is 2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CS(=O)(=O)C3)cc1.
What is the InChIKey of 2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The InChIKey is GZTYEAQTGKJYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-5-7-12(8-6-11)20-15(18-16(21)17(2,3)4)13-9-24(22,23)10-14(13)19-20/h5-8H,9-10H2,1-4H3,(H,18,21).
What are the key properties of 2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide has a molecular weight of 347.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is sourced from PubChem (CID 5140889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).