(7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

C22H19N5O4S2 — CID 171343892

IUPAC(7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1C/C(=C\c2ccc([N+](=O)[O-])s2)C2=NN(c3ccccc3)C(c3ccc([N+](=O)[O-])s3)C2C1
InChIInChI=1S/C22H19N5O4S2/c1-24-12-14(11-16-7-9-19(32-16)26(28)29)21-17(13-24)22(18-8-10-20(33-18)27(30)31)25(23-21)15-5-3-2-4-6-15/h2-11,17,22H,12-13H2,1H3/b14-11+
InChIKeyXSUNKMNFCMDQJS-SDNWHVSQSA-N
MW481.56 g/mol
LogP5.19
Rot. Bonds5

About (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

(7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 171343892) has the molecular formula C22H19N5O4S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID171343892
Molecular FormulaC22H19N5O4S2
Molecular Weight481.56 g/mol
Exact Mass481.09
IUPAC Name(7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1C/C(=C\c2ccc([N+](=O)[O-])s2)C2=NN(c3ccccc3)C(c3ccc([N+](=O)[O-])s3)C2C1
InChIInChI=1S/C22H19N5O4S2/c1-24-12-14(11-16-7-9-19(32-16)26(28)29)21-17(13-24)22(18-8-10-20(33-18)27(30)31)25(23-21)15-5-3-2-4-6-15/h2-11,17,22H,12-13H2,1H3/b14-11+
InChIKeyXSUNKMNFCMDQJS-SDNWHVSQSA-N
XLogP5.19
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine 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 (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 171343892) is (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is CN1C/C(=C\c2ccc([N+](=O)[O-])s2)C2=NN(c3ccccc3)C(c3ccc([N+](=O)[O-])s3)C2C1.
What is the InChIKey of (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is XSUNKMNFCMDQJS-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H19N5O4S2/c1-24-12-14(11-16-7-9-19(32-16)26(28)29)21-17(13-24)22(18-8-10-20(33-18)27(30)31)25(23-21)15-5-3-2-4-6-15/h2-11,17,22H,12-13H2,1H3/b14-11+.
What are the key properties of (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 481.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-5-methyl-3-(5-nitrothiophen-2-yl)-7-[(5-nitrothiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 171343892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).