tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate

C29H33N5O4 — CID 142526850

IUPACtert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(-c2cccc(COc3ccc(-c4ccnn4C4CCCCO4)nc3)c2)cn1
InChIInChI=1S/C29H33N5O4/c1-29(2,3)38-28(35)19-33-18-23(16-32-33)22-8-6-7-21(15-22)20-37-24-10-11-25(30-17-24)26-12-13-31-34(26)27-9-4-5-14-36-27/h6-8,10-13,15-18,27H,4-5,9,14,19-20H2,1-3H3
InChIKeyZHWJTLYQPLQYTI-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate

tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate (PubChem CID 142526850) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate
PubChem CID142526850
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Nametert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(-c2cccc(COc3ccc(-c4ccnn4C4CCCCO4)nc3)c2)cn1
InChIInChI=1S/C29H33N5O4/c1-29(2,3)38-28(35)19-33-18-23(16-32-33)22-8-6-7-21(15-22)20-37-24-10-11-25(30-17-24)26-12-13-31-34(26)27-9-4-5-14-36-27/h6-8,10-13,15-18,27H,4-5,9,14,19-20H2,1-3H3
InChIKeyZHWJTLYQPLQYTI-UHFFFAOYSA-N
XLogP5.43
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate (CID 142526850) is tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc(-c2cccc(COc3ccc(-c4ccnn4C4CCCCO4)nc3)c2)cn1.
What is the InChIKey of tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate?
The InChIKey is ZHWJTLYQPLQYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-29(2,3)38-28(35)19-33-18-23(16-32-33)22-8-6-7-21(15-22)20-37-24-10-11-25(30-17-24)26-12-13-31-34(26)27-9-4-5-14-36-27/h6-8,10-13,15-18,27H,4-5,9,14,19-20H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate?
tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate has a molecular weight of 515.61 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 142526850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).