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

C24H25N3S2 — CID 171356842

IUPAC(7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1csc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(C)cs2)c1
InChIInChI=1S/C24H25N3S2/c1-16-9-20(28-14-16)11-18-12-26(3)13-21-23(18)25-27(19-7-5-4-6-8-19)24(21)22-10-17(2)15-29-22/h4-11,14-15,21,24H,12-13H2,1-3H3/b18-11+
InChIKeyZMFSXHRXWHOFMK-WOJGMQOQSA-N
MW419.62 g/mol
LogP5.99
Rot. Bonds3

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

(7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 171356842) has the molecular formula C24H25N3S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is (7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID171356842
Molecular FormulaC24H25N3S2
Molecular Weight419.62 g/mol
Exact Mass419.15
IUPAC Name(7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1csc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(C)cs2)c1
InChIInChI=1S/C24H25N3S2/c1-16-9-20(28-14-16)11-18-12-26(3)13-21-23(18)25-27(19-7-5-4-6-8-19)24(21)22-10-17(2)15-29-22/h4-11,14-15,21,24H,12-13H2,1-3H3/b18-11+
InChIKeyZMFSXHRXWHOFMK-WOJGMQOQSA-N
XLogP5.99
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of (7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 171356842) is (7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for (7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for (7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is Cc1csc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(C)cs2)c1.
What is the InChIKey of (7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is ZMFSXHRXWHOFMK-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H25N3S2/c1-16-9-20(28-14-16)11-18-12-26(3)13-21-23(18)25-27(19-7-5-4-6-8-19)24(21)22-10-17(2)15-29-22/h4-11,14-15,21,24H,12-13H2,1-3H3/b18-11+.
What are the key properties of (7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 419.62 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-5-methyl-3-(4-methylthiophen-2-yl)-7-[(4-methylthiophen-2-yl)methylidene]-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 171356842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).