dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C24H26N2O5 — CID 169387872

IUPACdimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCC(C)OCc1ccccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C24H26N2O5/c1-5-16(2)31-15-17-11-9-10-14-19(17)21-20(23(27)29-3)22(24(28)30-4)26(25-21)18-12-7-6-8-13-18/h6-14,16H,5,15H2,1-4H3
InChIKeyAKDMMKRNLQQKCV-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.43
Rot. Bonds8

About dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387872) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387872
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namedimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCC(C)OCc1ccccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C24H26N2O5/c1-5-16(2)31-15-17-11-9-10-14-19(17)21-20(23(27)29-3)22(24(28)30-4)26(25-21)18-12-7-6-8-13-18/h6-14,16H,5,15H2,1-4H3
InChIKeyAKDMMKRNLQQKCV-UHFFFAOYSA-N
XLogP4.43
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169387882
dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388067
dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390112
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388761
dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388372
dimethyl 3-[2-(2-methylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387677
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387872) is dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is CCC(C)OCc1ccccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is AKDMMKRNLQQKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-5-16(2)31-15-17-11-9-10-14-19(17)21-20(23(27)29-3)22(24(28)30-4)26(25-21)18-12-7-6-8-13-18/h6-14,16H,5,15H2,1-4H3.
What are the key properties of dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).