methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate

C14H22N2O3 — CID 139229083

IUPACmethyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)n(C2CCOCC2)n1
InChIInChI=1S/C14H22N2O3/c1-14(2,3)12-9-11(13(17)18-4)15-16(12)10-5-7-19-8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyVXPOYDQESVYRSJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.32
Rot. Bonds2

About methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate

methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate (PubChem CID 139229083) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate
PubChem CID139229083
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Namemethyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)n(C2CCOCC2)n1
InChIInChI=1S/C14H22N2O3/c1-14(2,3)12-9-11(13(17)18-4)15-16(12)10-5-7-19-8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyVXPOYDQESVYRSJ-UHFFFAOYSA-N
XLogP2.32
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate (CID 139229083) is methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate is COC(=O)c1cc(C(C)(C)C)n(C2CCOCC2)n1.
What is the InChIKey of methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate?
The InChIKey is VXPOYDQESVYRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2,3)12-9-11(13(17)18-4)15-16(12)10-5-7-19-8-6-10/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate?
methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-1-(oxan-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 139229083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).