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

C18H13FN4O5S — CID 4174562

IUPACN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13FN4O5S/c19-11-5-7-12(8-6-11)22-17(14-9-29(27,28)10-15(14)21-22)20-18(24)13-3-1-2-4-16(13)23(25)26/h1-8H,9-10H2,(H,20,24)
InChIKeyVPDSGEHHTPNDNO-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.60
Rot. Bonds4

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

N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide (PubChem CID 4174562) has the molecular formula C18H13FN4O5S and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
PubChem CID4174562
Molecular FormulaC18H13FN4O5S
Molecular Weight416.39 g/mol
Exact Mass416.06
IUPAC NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13FN4O5S/c19-11-5-7-12(8-6-11)22-17(14-9-29(27,28)10-15(14)21-22)20-18(24)13-3-1-2-4-16(13)23(25)26/h1-8H,9-10H2,(H,20,24)
InChIKeyVPDSGEHHTPNDNO-UHFFFAOYSA-N
XLogP2.60
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 3276414
4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5101582
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-nitrophenyl)acetamide
CID 40869132
2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide
CID 4591251
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40869398
4-methyl-3-nitro-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4277843
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5084952
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-methylpropyl)oxamide
CID 16813128
4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 3332447
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4583215
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-phenylbutanamide
CID 40869423
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 5069615

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide (CID 4174562) is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide is O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide?
The InChIKey is VPDSGEHHTPNDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O5S/c19-11-5-7-12(8-6-11)22-17(14-9-29(27,28)10-15(14)21-22)20-18(24)13-3-1-2-4-16(13)23(25)26/h1-8H,9-10H2,(H,20,24).
What are the key properties of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide?
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide has a molecular weight of 416.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 4174562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).