cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

C20H20F3N3O — CID 45223381

IUPACcyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(C1CC=CCC1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)15-8-6-13(7-9-15)18-16-12-26(11-10-17(16)24-25-18)19(27)14-4-2-1-3-5-14/h1-2,6-9,14H,3-5,10-12H2,(H,24,25)
InChIKeyPIRKPTGQHYCWPC-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.34
Rot. Bonds2

About cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone

cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 45223381) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
PubChem CID45223381
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Namecyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
SMILESO=C(C1CC=CCC1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)15-8-6-13(7-9-15)18-16-12-26(11-10-17(16)24-25-18)19(27)14-4-2-1-3-5-14/h1-2,6-9,14H,3-5,10-12H2,(H,24,25)
InChIKeyPIRKPTGQHYCWPC-UHFFFAOYSA-N
XLogP4.34
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The IUPAC name of cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone (CID 45223381) is cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The canonical SMILES for cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is O=C(C1CC=CCC1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
The InChIKey is PIRKPTGQHYCWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c21-20(22,23)15-8-6-13(7-9-15)18-16-12-26(11-10-17(16)24-25-18)19(27)14-4-2-1-3-5-14/h1-2,6-9,14H,3-5,10-12H2,(H,24,25).
What are the key properties of cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone?
cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 375.39 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 45223381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).