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

C24H18N4O4S — CID 4551069

IUPAC3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N4O4S/c29-24(16-5-4-6-18(13-16)28(30)31)25-23-21-14-33-15-22(21)26-27(23)17-9-11-20(12-10-17)32-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,25,29)
InChIKeyVVVKBAUOCZOLOF-UHFFFAOYSA-N
MW458.50 g/mol
LogP5.57
Rot. Bonds6

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

3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 4551069) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID4551069
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC Name3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N4O4S/c29-24(16-5-4-6-18(13-16)28(30)31)25-23-21-14-33-15-22(21)26-27(23)17-9-11-20(12-10-17)32-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,25,29)
InChIKeyVVVKBAUOCZOLOF-UHFFFAOYSA-N
XLogP5.57
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.57
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'}

Analyze 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 4551069) is 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is VVVKBAUOCZOLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S/c29-24(16-5-4-6-18(13-16)28(30)31)25-23-21-14-33-15-22(21)26-27(23)17-9-11-20(12-10-17)32-19-7-2-1-3-8-19/h1-13H,14-15H2,(H,25,29).
What are the key properties of 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 458.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 4551069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).