tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

C13H21N3O2 — CID 174735892

IUPACtert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine
SMILESC1=C(c2cn[nH]c2)CCNC1.CC(C)(C)OC=O
InChIInChI=1S/C8H11N3.C5H10O2/c1-3-9-4-2-7(1)8-5-10-11-6-8;1-5(2,3)7-4-6/h1,5-6,9H,2-4H2,(H,10,11);4H,1-3H3
InChIKeyBASQTENXNLMYQC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 174735892) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Nametert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine
PubChem CID174735892
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine
SMILESC1=C(c2cn[nH]c2)CCNC1.CC(C)(C)OC=O
InChIInChI=1S/C8H11N3.C5H10O2/c1-3-9-4-2-7(1)8-5-10-11-6-8;1-5(2,3)7-4-6/h1,5-6,9H,2-4H2,(H,10,11);4H,1-3H3
InChIKeyBASQTENXNLMYQC-UHFFFAOYSA-N
XLogP1.74
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine (CID 174735892) is tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine is C1=C(c2cn[nH]c2)CCNC1.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is BASQTENXNLMYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3.C5H10O2/c1-3-9-4-2-7(1)8-5-10-11-6-8;1-5(2,3)7-4-6/h1,5-6,9H,2-4H2,(H,10,11);4H,1-3H3.
What are the key properties of tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine?
tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 251.33 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-(1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 174735892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).