tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole

C19H25N3O2 — CID 174695979

IUPACtert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole
SMILESC#Cc1[nH]nc2ccc(C3CCNCC3)cc12.CC(C)(C)OC=O
InChIInChI=1S/C14H15N3.C5H10O2/c1-2-13-12-9-11(3-4-14(12)17-16-13)10-5-7-15-8-6-10;1-5(2,3)7-4-6/h1,3-4,9-10,15H,5-8H2,(H,16,17);4H,1-3H3
InChIKeyQFSUWJYPKWIPFR-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole

tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole (PubChem CID 174695979) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole.

Molecular Properties

Compound Nametert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole
PubChem CID174695979
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nametert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole
SMILESC#Cc1[nH]nc2ccc(C3CCNCC3)cc12.CC(C)(C)OC=O
InChIInChI=1S/C14H15N3.C5H10O2/c1-2-13-12-9-11(3-4-14(12)17-16-13)10-5-7-15-8-6-10;1-5(2,3)7-4-6/h1,3-4,9-10,15H,5-8H2,(H,16,17);4H,1-3H3
InChIKeyQFSUWJYPKWIPFR-UHFFFAOYSA-N
XLogP2.97
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 formate;3-ethynyl-5-piperidin-4-yl-2H-indazole?
The IUPAC name of tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole (CID 174695979) is tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole.
What is the SMILES notation for tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole?
The canonical SMILES for tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole is C#Cc1[nH]nc2ccc(C3CCNCC3)cc12.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole?
The InChIKey is QFSUWJYPKWIPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3.C5H10O2/c1-2-13-12-9-11(3-4-14(12)17-16-13)10-5-7-15-8-6-10;1-5(2,3)7-4-6/h1,3-4,9-10,15H,5-8H2,(H,16,17);4H,1-3H3.
What are the key properties of tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole?
tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole has a molecular weight of 327.43 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-ethynyl-5-piperidin-4-yl-2H-indazole is sourced from PubChem (CID 174695979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).