(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

C23H21F6N3 — CID 51697411

IUPAC(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1C/C(=C\c2ccc(C(F)(F)F)cc2)C2=NN(C)[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C23H21F6N3/c1-31-12-16(11-14-3-7-17(8-4-14)22(24,25)26)20-19(13-31)21(32(2)30-20)15-5-9-18(10-6-15)23(27,28)29/h3-11,19,21H,12-13H2,1-2H3/b16-11+/t19-,21+/m1/s1
InChIKeyKHYACKNGUMLYGX-RMKCNFRFSA-N
MW453.43 g/mol
LogP5.71
Rot. Bonds2

About (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 51697411) has the molecular formula C23H21F6N3 and a molecular weight of 453.43 g/mol. Its IUPAC name is (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID51697411
Molecular FormulaC23H21F6N3
Molecular Weight453.43 g/mol
Exact Mass453.16
IUPAC Name(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1C/C(=C\c2ccc(C(F)(F)F)cc2)C2=NN(C)[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C23H21F6N3/c1-31-12-16(11-14-3-7-17(8-4-14)22(24,25)26)20-19(13-31)21(32(2)30-20)15-5-9-18(10-6-15)23(27,28)29/h3-11,19,21H,12-13H2,1-2H3/b16-11+/t19-,21+/m1/s1
InChIKeyKHYACKNGUMLYGX-RMKCNFRFSA-N
XLogP5.71
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine with MolForge

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Related Compounds

(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 129437659
4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile
CID 177391841
(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
N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine
CID 157301618
(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 110539824
2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 166346524
(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 86581647
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
1,4-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]piperazine
CID 72503526
(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 175456871

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of (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) is (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C2=NN(C)[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C1.
What is the InChIKey of (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is KHYACKNGUMLYGX-RMKCNFRFSA-N. The full InChI is InChI=1S/C23H21F6N3/c1-31-12-16(11-14-3-7-17(8-4-14)22(24,25)26)20-19(13-31)21(32(2)30-20)15-5-9-18(10-6-15)23(27,28)29/h3-11,19,21H,12-13H2,1-2H3/b16-11+/t19-,21+/m1/s1.
What are the key properties of (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 453.43 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 51697411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).