N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide

C16H12N4O6S — CID 4081147

IUPACN-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccco1
InChIInChI=1S/C16H12N4O6S/c21-16(14-2-1-7-26-14)17-15-12-8-27(24,25)9-13(12)18-19(15)10-3-5-11(6-4-10)20(22)23/h1-7H,8-9H2,(H,17,21)
InChIKeyRSBKXLNFSGTZSU-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.05
Rot. Bonds4

About N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide

N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (PubChem CID 4081147) has the molecular formula C16H12N4O6S and a molecular weight of 388.36 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
PubChem CID4081147
Molecular FormulaC16H12N4O6S
Molecular Weight388.36 g/mol
Exact Mass388.05
IUPAC NameN-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccco1
InChIInChI=1S/C16H12N4O6S/c21-16(14-2-1-7-26-14)17-15-12-8-27(24,25)9-13(12)18-19(15)10-3-5-11(6-4-10)20(22)23/h1-7H,8-9H2,(H,17,21)
InChIKeyRSBKXLNFSGTZSU-UHFFFAOYSA-N
XLogP2.05
TPSA137.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-oxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide
CID 756305
N-(5-oxido-2-phenyl-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide
CID 2160447
5-bromo-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 3235687
5-bromo-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 3241356
N-(2-(2,4-dimethylphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide
CID 3445354
N-(2-(3,4-dimethylphenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide
CID 4073432
4-methoxy-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4259860
5-bromo-N-(2-(4-methoxyphenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide
CID 4432904
N-(5,5-dioxido-2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)furan-2-carboxamide
CID 5202767
N-[2-(2,3-dimethylphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-furamide
CID 4244753
N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 5107045
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 2050987

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The IUPAC name of N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide (CID 4081147) is N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccco1.
What is the InChIKey of N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
The InChIKey is RSBKXLNFSGTZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6S/c21-16(14-2-1-7-26-14)17-15-12-8-27(24,25)9-13(12)18-19(15)10-3-5-11(6-4-10)20(22)23/h1-7H,8-9H2,(H,17,21).
What are the key properties of N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide?
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide has a molecular weight of 388.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 4081147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).