tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H31N3O3 — CID 58486612

IUPACtert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1cn(C2CCCCO2)nc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N3O3/c1-5-15-14-23(17-8-6-7-13-25-17)21-18(15)16-9-11-22(12-10-16)19(24)26-20(2,3)4/h9,14,17H,5-8,10-13H2,1-4H3
InChIKeyUARZASSBAJNHIR-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58486612) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58486612
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1cn(C2CCCCO2)nc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N3O3/c1-5-15-14-23(17-8-6-7-13-25-17)21-18(15)16-9-11-22(12-10-16)19(24)26-20(2,3)4/h9,14,17H,5-8,10-13H2,1-4H3
InChIKeyUARZASSBAJNHIR-UHFFFAOYSA-N
XLogP4.17
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58486612) is tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCc1cn(C2CCCCO2)nc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UARZASSBAJNHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-5-15-14-23(17-8-6-7-13-25-17)21-18(15)16-9-11-22(12-10-16)19(24)26-20(2,3)4/h9,14,17H,5-8,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58486612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).