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

C22H21N3S2 — CID 44541800

IUPAC(3S,3aR,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@H](c3cccs3)[C@H]2C1
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+/t19-,22-/m0/s1
InChIKeyCXSQILIHTWRLFQ-HVFAUHFSSA-N
MW391.57 g/mol
LogP5.37
Rot. Bonds3

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

(3S,3aR,7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 44541800) has the molecular formula C22H21N3S2 and a molecular weight of 391.57 g/mol. Its IUPAC name is (3S,3aR,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(3S,3aR,7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID44541800
Molecular FormulaC22H21N3S2
Molecular Weight391.57 g/mol
Exact Mass391.12
IUPAC Name(3S,3aR,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@H](c3cccs3)[C@H]2C1
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+/t19-,22-/m0/s1
InChIKeyCXSQILIHTWRLFQ-HVFAUHFSSA-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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Related Compounds

(7E)-3-(4-bromo-5-methylthiophen-2-yl)-7-[(4-bromo-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 171358766
(3S,3aR,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 177405322
(3S,3aR)-2-phenyl-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 7195334
4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid
CID 6532936
(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 51697411
1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 99100066
(3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide
CID 101042963
(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 3359079
(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one
CID 110540726
(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6055200
CID 101441574
CID 101441574
(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 129437659

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,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 (3S,3aR,7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 44541800) is (3S,3aR,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 (3S,3aR,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 (3S,3aR,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@H](c3cccs3)[C@H]2C1.
What is the InChIKey of (3S,3aR,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-HVFAUHFSSA-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+/t19-,22-/m0/s1.
What are the key properties of (3S,3aR,7E)-5-methyl-2-phenyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(3S,3aR,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 (3S,3aR,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 44541800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).