tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate

C19H26N2O4 — CID 147991793

IUPACtert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCn1nc(COc2ccccc2)cc1CO
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)10-7-11-21-16(13-22)12-15(20-21)14-24-17-8-5-4-6-9-17/h4-6,8-9,12,22H,7,10-11,13-14H2,1-3H3
InChIKeyIVFHUKBDBXOQMX-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.08
Rot. Bonds8

About tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate

tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate (PubChem CID 147991793) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate
PubChem CID147991793
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCn1nc(COc2ccccc2)cc1CO
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)10-7-11-21-16(13-22)12-15(20-21)14-24-17-8-5-4-6-9-17/h4-6,8-9,12,22H,7,10-11,13-14H2,1-3H3
InChIKeyIVFHUKBDBXOQMX-UHFFFAOYSA-N
XLogP3.08
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate?
The IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate (CID 147991793) is tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate?
The canonical SMILES for tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate is CC(C)(C)OC(=O)CCCn1nc(COc2ccccc2)cc1CO.
What is the InChIKey of tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate?
The InChIKey is IVFHUKBDBXOQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)10-7-11-21-16(13-22)12-15(20-21)14-24-17-8-5-4-6-9-17/h4-6,8-9,12,22H,7,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate?
tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate has a molecular weight of 346.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 147991793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).