dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H23N3O7 — CID 169388295

IUPACdimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC(=O)Nc3ccccc3)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H23N3O7/c1-34-21-16-17(14-15-20(21)37-27(33)28-18-10-6-4-7-11-18)23-22(25(31)35-2)24(26(32)36-3)30(29-23)19-12-8-5-9-13-19/h4-16H,1-3H3,(H,28,33)
InChIKeyNJYVTWQNHTUAQB-UHFFFAOYSA-N
MW501.50 g/mol
LogP4.73
Rot. Bonds7

About dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388295) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388295
Molecular FormulaC27H23N3O7
Molecular Weight501.50 g/mol
Exact Mass501.15
IUPAC Namedimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC(=O)Nc3ccccc3)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H23N3O7/c1-34-21-16-17(14-15-20(21)37-27(33)28-18-10-6-4-7-11-18)23-22(25(31)35-2)24(26(32)36-3)30(29-23)19-12-8-5-9-13-19/h4-16H,1-3H3,(H,28,33)
InChIKeyNJYVTWQNHTUAQB-UHFFFAOYSA-N
XLogP4.73
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388941
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030
dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389096
dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389076
dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388378
dimethyl 3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389075

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388295) is dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OC(=O)Nc3ccccc3)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is NJYVTWQNHTUAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-34-21-16-17(14-15-20(21)37-27(33)28-18-10-6-4-7-11-18)23-22(25(31)35-2)24(26(32)36-3)30(29-23)19-12-8-5-9-13-19/h4-16H,1-3H3,(H,28,33).
What are the key properties of dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 501.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).