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

C23H21F6N3 — CID 2732825

IUPAC2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1CC(=Cc2ccc(C(F)(F)F)cc2)C2=NN(C)C(c3ccc(C(F)(F)F)cc3)C2C1
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
InChIKeyKHYACKNGUMLYGX-UHFFFAOYSA-N
MW453.43 g/mol
LogP5.71
Rot. Bonds2

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

2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 2732825) has the molecular formula C23H21F6N3 and a molecular weight of 453.43 g/mol. Its IUPAC name is 2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID2732825
Molecular FormulaC23H21F6N3
Molecular Weight453.43 g/mol
Exact Mass453.16
IUPAC Name2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1CC(=Cc2ccc(C(F)(F)F)cc2)C2=NN(C)C(c3ccc(C(F)(F)F)cc3)C2C1
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
InChIKeyKHYACKNGUMLYGX-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 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 2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 2732825) is 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 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 2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is CN1CC(=Cc2ccc(C(F)(F)F)cc2)C2=NN(C)C(c3ccc(C(F)(F)F)cc3)C2C1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
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 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 2732825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).