3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride

C12H22ClN3O — CID 67493419

IUPAC3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride
SMILESCC(C)(C)c1cc(N)n(CC2CCCO2)n1.Cl
InChIInChI=1S/C12H21N3O.ClH/c1-12(2,3)10-7-11(13)15(14-10)8-9-5-4-6-16-9;/h7,9H,4-6,8,13H2,1-3H3;1H
InChIKeyFUTMGJDWBKSLLC-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.36
Rot. Bonds2

About 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride

3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride (PubChem CID 67493419) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride
PubChem CID67493419
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride
SMILESCC(C)(C)c1cc(N)n(CC2CCCO2)n1.Cl
InChIInChI=1S/C12H21N3O.ClH/c1-12(2,3)10-7-11(13)15(14-10)8-9-5-4-6-16-9;/h7,9H,4-6,8,13H2,1-3H3;1H
InChIKeyFUTMGJDWBKSLLC-UHFFFAOYSA-N
XLogP2.36
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride?
The IUPAC name of 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride (CID 67493419) is 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride.
What is the SMILES notation for 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride?
The canonical SMILES for 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride is CC(C)(C)c1cc(N)n(CC2CCCO2)n1.Cl.
What is the InChIKey of 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride?
The InChIKey is FUTMGJDWBKSLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O.ClH/c1-12(2,3)10-7-11(13)15(14-10)8-9-5-4-6-16-9;/h7,9H,4-6,8,13H2,1-3H3;1H.
What are the key properties of 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride?
3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(oxolan-2-ylmethyl)pyrazol-5-amine;hydrochloride is sourced from PubChem (CID 67493419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).