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

C22H21N3S2 — CID 5470914

IUPAC(7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1C/C(=C\c2cccs2)C2=NN(c3ccccc3)C(c3cccs3)C2C1
InChIInChI=1S/C22H21N3S2/c1-24-14-16(13-18-9-5-11-26-18)21-19(15-24)22(20-10-6-12-27-20)25(23-21)17-7-3-2-4-8-17/h2-13,19,22H,14-15H2,1H3/b16-13+
InChIKeyCXSQILIHTWRLFQ-DTQAZKPQSA-N
MW391.57 g/mol
LogP5.37
Rot. Bonds3

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

(7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 5470914) has the molecular formula C22H21N3S2 and a molecular weight of 391.57 g/mol. Its IUPAC name is (7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID5470914
Molecular FormulaC22H21N3S2
Molecular Weight391.57 g/mol
Exact Mass391.12
IUPAC Name(7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1C/C(=C\c2cccs2)C2=NN(c3ccccc3)C(c3cccs3)C2C1
InChIInChI=1S/C22H21N3S2/c1-24-14-16(13-18-9-5-11-26-18)21-19(15-24)22(20-10-6-12-27-20)25(23-21)17-7-3-2-4-8-17/h2-13,19,22H,14-15H2,1H3/b16-13+
InChIKeyCXSQILIHTWRLFQ-DTQAZKPQSA-N
XLogP5.37
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of (7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 5470914) is (7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for (7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for (7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is CN1C/C(=C\c2cccs2)C2=NN(c3ccccc3)C(c3cccs3)C2C1.
What is the InChIKey of (7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is CXSQILIHTWRLFQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H21N3S2/c1-24-14-16(13-18-9-5-11-26-18)21-19(15-24)22(20-10-6-12-27-20)25(23-21)17-7-3-2-4-8-17/h2-13,19,22H,14-15H2,1H3/b16-13+.
What are the key properties of (7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 391.57 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 5470914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).