N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide

C20H19N5O4S — CID 18586494

IUPACN'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccccn2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C20H19N5O4S/c1-13-5-7-15(8-6-13)25-18(16-11-30(28,29)12-17(16)24-25)23-20(27)19(26)22-10-14-4-2-3-9-21-14/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyGVGQYANVXFBJPX-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.26
Rot. Bonds4

About N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide

N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 18586494) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
PubChem CID18586494
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC NameN'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccccn2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C20H19N5O4S/c1-13-5-7-15(8-6-13)25-18(16-11-30(28,29)12-17(16)24-25)23-20(27)19(26)22-10-14-4-2-3-9-21-14/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyGVGQYANVXFBJPX-UHFFFAOYSA-N
XLogP1.26
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 18586545
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 18586375
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 16813150
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-methylpropyl)oxamide
CID 16813128
N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 18586420
N-(furan-2-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676321
N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]adamantane-1-carboxamide
CID 3503963
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
CID 18586421
4-(4-methylphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108394
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 41411871
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 41411874

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide (CID 18586494) is N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide is Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccccn2)CS(=O)(=O)C3)cc1.
What is the InChIKey of N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is GVGQYANVXFBJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-13-5-7-15(8-6-13)25-18(16-11-30(28,29)12-17(16)24-25)23-20(27)19(26)22-10-14-4-2-3-9-21-14/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide?
N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 425.47 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 18586494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).