dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H25N3O4 — CID 169389591

IUPACdimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(N(C)c3ccc(C)cc3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H25N3O4/c1-18-10-14-20(15-11-18)29(2)21-16-12-19(13-17-21)24-23(26(31)33-3)25(27(32)34-4)30(28-24)22-8-6-5-7-9-22/h5-17H,1-4H3
InChIKeyIXWVXGIBOOSIAE-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.19
Rot. Bonds6

About dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389591) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389591
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Namedimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(N(C)c3ccc(C)cc3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H25N3O4/c1-18-10-14-20(15-11-18)29(2)21-16-12-19(13-17-21)24-23(26(31)33-3)25(27(32)34-4)30(28-24)22-8-6-5-7-9-22/h5-17H,1-4H3
InChIKeyIXWVXGIBOOSIAE-UHFFFAOYSA-N
XLogP5.19
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389589
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389616
dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388517

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389591) is dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(N(C)c3ccc(C)cc3)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is IXWVXGIBOOSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-18-10-14-20(15-11-18)29(2)21-16-12-19(13-17-21)24-23(26(31)33-3)25(27(32)34-4)30(28-24)22-8-6-5-7-9-22/h5-17H,1-4H3.
What are the key properties of dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 455.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).