3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide

C18H14N4O4S — CID 4298167

IUPAC3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O4S/c23-18(12-5-4-8-14(9-12)22(24)25)19-17-15-10-27(26)11-16(15)20-21(17)13-6-2-1-3-7-13/h1-9H,10-11H2,(H,19,23)
InChIKeyKCFGOWMQWWKBRZ-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.80
Rot. Bonds4

About 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide

3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide (PubChem CID 4298167) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
PubChem CID4298167
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O4S/c23-18(12-5-4-8-14(9-12)22(24)25)19-17-15-10-27(26)11-16(15)20-21(17)13-6-2-1-3-7-13/h1-9H,10-11H2,(H,19,23)
InChIKeyKCFGOWMQWWKBRZ-UHFFFAOYSA-N
XLogP2.80
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-nitro-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883693
N-[(5R)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11877727
N-[(5S)-2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11863875
3-methyl-N-[(5R)-2-(4-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883629
3,5-dimethoxy-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883784
3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4551069
N-[(5R)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 11883721
N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)cyclopropanecarboxamide
CID 4191213
4-chloro-N-[(5R)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883668
N-[(5S)-2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-2-carboxamide
CID 11883815
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4145166
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4583215

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide?
The IUPAC name of 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide (CID 4298167) is 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide?
The canonical SMILES for 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide is O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)C2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide?
The InChIKey is KCFGOWMQWWKBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c23-18(12-5-4-8-14(9-12)22(24)25)19-17-15-10-27(26)11-16(15)20-21(17)13-6-2-1-3-7-13/h1-9H,10-11H2,(H,19,23).
What are the key properties of 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide?
3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide has a molecular weight of 382.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide is sourced from PubChem (CID 4298167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).