ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate

C19H22N4O5 — CID 3154667

IUPACethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C19H22N4O5/c1-4-27-14(24)9-28-13-7-5-12(6-8-13)17(15-10(2)20-22-18(15)25)16-11(3)21-23-19(16)26/h5-8,17H,4,9H2,1-3H3,(H2,20,22,25)(H2,21,23,26)
InChIKeySATLKUGMSLERRJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.46
Rot. Bonds7

About ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate

ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate (PubChem CID 3154667) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate
PubChem CID3154667
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Nameethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C19H22N4O5/c1-4-27-14(24)9-28-13-7-5-12(6-8-13)17(15-10(2)20-22-18(15)25)16-11(3)21-23-19(16)26/h5-8,17H,4,9H2,1-3H3,(H2,20,22,25)(H2,21,23,26)
InChIKeySATLKUGMSLERRJ-UHFFFAOYSA-N
XLogP1.46
TPSA132.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate (CID 3154667) is ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate?
The InChIKey is SATLKUGMSLERRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-4-27-14(24)9-28-13-7-5-12(6-8-13)17(15-10(2)20-22-18(15)25)16-11(3)21-23-19(16)26/h5-8,17H,4,9H2,1-3H3,(H2,20,22,25)(H2,21,23,26).
What are the key properties of ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate?
ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate has a molecular weight of 386.41 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 3154667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).