tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C18H22F3N3O3 — CID 155350421

IUPACtert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(CCCC#CC(F)(F)F)c(C=O)c2C1
InChIInChI=1S/C18H22F3N3O3/c1-17(2,3)27-16(26)23-10-7-14-13(11-23)15(12-25)24(22-14)9-6-4-5-8-18(19,20)21/h12H,4,6-7,9-11H2,1-3H3
InChIKeyDMMIWOYRHQHSEO-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155350421) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155350421
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Nametert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(CCCC#CC(F)(F)F)c(C=O)c2C1
InChIInChI=1S/C18H22F3N3O3/c1-17(2,3)27-16(26)23-10-7-14-13(11-23)15(12-25)24(22-14)9-6-4-5-8-18(19,20)21/h12H,4,6-7,9-11H2,1-3H3
InChIKeyDMMIWOYRHQHSEO-UHFFFAOYSA-N
XLogP3.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 155350421) is tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nn(CCCC#CC(F)(F)F)c(C=O)c2C1.
What is the InChIKey of tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is DMMIWOYRHQHSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-17(2,3)27-16(26)23-10-7-14-13(11-23)15(12-25)24(22-14)9-6-4-5-8-18(19,20)21/h12H,4,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-2-(6,6,6-trifluorohex-4-ynyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155350421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).