dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H31N3O6 — CID 169388845

IUPACdimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2OCCN2CC(C)OC(C)C2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H31N3O6/c1-18-16-29(17-19(2)36-18)14-15-35-22-13-9-8-12-21(22)24-23(26(31)33-3)25(27(32)34-4)30(28-24)20-10-6-5-7-11-20/h5-13,18-19H,14-17H2,1-4H3
InChIKeyMYLZWAYFBCLQNI-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.60
Rot. Bonds8

About dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388845) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388845
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Namedimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2OCCN2CC(C)OC(C)C2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H31N3O6/c1-18-16-29(17-19(2)36-18)14-15-35-22-13-9-8-12-21(22)24-23(26(31)33-3)25(27(32)34-4)30(28-24)20-10-6-5-7-11-20/h5-13,18-19H,14-17H2,1-4H3
InChIKeyMYLZWAYFBCLQNI-UHFFFAOYSA-N
XLogP3.60
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388969
dimethyl 3-[2-(2-methylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387677
dimethyl 3-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388382
ethyl 5-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400547
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169387882
2,6-dimethyl-4-[4-(2-phenylphenoxy)butyl]morpholine;oxalic acid
CID 2936091
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388845) is dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccccc2OCCN2CC(C)OC(C)C2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is MYLZWAYFBCLQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-18-16-29(17-19(2)36-18)14-15-35-22-13-9-8-12-21(22)24-23(26(31)33-3)25(27(32)34-4)30(28-24)20-10-6-5-7-11-20/h5-13,18-19H,14-17H2,1-4H3.
What are the key properties of dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 493.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).