(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

C23H27N3S2 — CID 129437659

IUPAC(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCSc1ccc(/C=C2/CN(C)C[C@@H]3C2=NN(C)[C@@H]3c2ccc(SC)cc2)cc1
InChIInChI=1S/C23H27N3S2/c1-25-14-18(13-16-5-9-19(27-3)10-6-16)22-21(15-25)23(26(2)24-22)17-7-11-20(28-4)12-8-17/h5-13,21,23H,14-15H2,1-4H3/b18-13-/t21-,23-/m1/s1
InChIKeyAXTUZIIIXMUDOU-QEVXCNPWSA-N
MW409.62 g/mol
LogP5.12
Rot. Bonds4

About (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 129437659) has the molecular formula C23H27N3S2 and a molecular weight of 409.62 g/mol. Its IUPAC name is (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID129437659
Molecular FormulaC23H27N3S2
Molecular Weight409.62 g/mol
Exact Mass409.16
IUPAC Name(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCSc1ccc(/C=C2/CN(C)C[C@@H]3C2=NN(C)[C@@H]3c2ccc(SC)cc2)cc1
InChIInChI=1S/C23H27N3S2/c1-25-14-18(13-16-5-9-19(27-3)10-6-16)22-21(15-25)23(26(2)24-22)17-7-11-20(28-4)12-8-17/h5-13,21,23H,14-15H2,1-4H3/b18-13-/t21-,23-/m1/s1
InChIKeyAXTUZIIIXMUDOU-QEVXCNPWSA-N
XLogP5.12
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine with MolForge

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Related Compounds

(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
(7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668480
(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
(3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide
CID 101042963
(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668466
(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride
CID 54602249
2,3-dimethyl-5-[(4-methylsulfanylphenyl)methylidene]-4H-imidazole
CID 141278643
(7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 90668464
(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
1-[(3R,3aS,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 129449602
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 23764128
1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7313133

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 129437659) is (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is CSc1ccc(/C=C2/CN(C)C[C@@H]3C2=NN(C)[C@@H]3c2ccc(SC)cc2)cc1.
What is the InChIKey of (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is AXTUZIIIXMUDOU-QEVXCNPWSA-N. The full InChI is InChI=1S/C23H27N3S2/c1-25-14-18(13-16-5-9-19(27-3)10-6-16)22-21(15-25)23(26(2)24-22)17-7-11-20(28-4)12-8-17/h5-13,21,23H,14-15H2,1-4H3/b18-13-/t21-,23-/m1/s1.
What are the key properties of (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 409.62 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 129437659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).