dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C23H24N2O5 — CID 169388999

IUPACdimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCOc1ccccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C23H24N2O5/c1-4-5-15-30-18-14-10-9-13-17(18)20-19(22(26)28-2)21(23(27)29-3)25(24-20)16-11-7-6-8-12-16/h6-14H,4-5,15H2,1-3H3
InChIKeyKHWJXGFITNNABE-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.29
Rot. Bonds8

About dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388999) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388999
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namedimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCOc1ccccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C23H24N2O5/c1-4-5-15-30-18-14-10-9-13-17(18)20-19(22(26)28-2)21(23(27)29-3)25(24-20)16-11-7-6-8-12-16/h6-14H,4-5,15H2,1-3H3
InChIKeyKHWJXGFITNNABE-UHFFFAOYSA-N
XLogP4.29
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388969
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-[2-(2-methylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387677
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388845
dimethyl 3-[2-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388381
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389391
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389337

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388999) is dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCCOc1ccccc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KHWJXGFITNNABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-5-15-30-18-14-10-9-13-17(18)20-19(22(26)28-2)21(23(27)29-3)25(24-20)16-11-7-6-8-12-16/h6-14H,4-5,15H2,1-3H3.
What are the key properties of dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).