dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C23H25N3O5 — CID 169389216

IUPACdimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(CN(C)C)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H25N3O5/c1-25(2)14-16-13-15(11-12-18(16)29-3)20-19(22(27)30-4)21(23(28)31-5)26(24-20)17-9-7-6-8-10-17/h6-13H,14H2,1-5H3
InChIKeyPKLDVBKRTVMYJI-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.18
Rot. Bonds7

About dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389216) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389216
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namedimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(CN(C)C)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H25N3O5/c1-25(2)14-16-13-15(11-12-18(16)29-3)20-19(22(27)30-4)21(23(28)31-5)26(24-20)17-9-7-6-8-10-17/h6-13H,14H2,1-5H3
InChIKeyPKLDVBKRTVMYJI-UHFFFAOYSA-N
XLogP3.18
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388331
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121
dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388309
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388295
dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184
dimethyl 1-phenyl-3-(4-propan-2-yloxy-3-prop-2-enylphenyl)pyrazole-4,5-dicarboxylate
CID 169388836
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388378
dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388302

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389216) is dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OC)c(CN(C)C)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is PKLDVBKRTVMYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-25(2)14-16-13-15(11-12-18(16)29-3)20-19(22(27)30-4)21(23(28)31-5)26(24-20)17-9-7-6-8-10-17/h6-13H,14H2,1-5H3.
What are the key properties of dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).