dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H22ClN3O8 — CID 169388292

IUPACdimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H22ClN3O8/c1-36-21-11-9-16(13-17(21)15-39-22-12-10-19(31(34)35)14-20(22)28)24-23(26(32)37-2)25(27(33)38-3)30(29-24)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeyPRVQOXATDCGPQF-UHFFFAOYSA-N
MW551.94 g/mol
LogP5.26
Rot. Bonds9

About dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388292) has the molecular formula C27H22ClN3O8 and a molecular weight of 551.94 g/mol. Its IUPAC name is dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388292
Molecular FormulaC27H22ClN3O8
Molecular Weight551.94 g/mol
Exact Mass551.11
IUPAC Namedimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H22ClN3O8/c1-36-21-11-9-16(13-17(21)15-39-22-12-10-19(31(34)35)14-20(22)28)24-23(26(32)37-2)25(27(33)38-3)30(29-24)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeyPRVQOXATDCGPQF-UHFFFAOYSA-N
XLogP5.26
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388317
dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388302
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-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388378
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388309
dimethyl 3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388411
dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184
dimethyl 3-(4-butan-2-yloxy-3-chlorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388761
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388292) is dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is PRVQOXATDCGPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O8/c1-36-21-11-9-16(13-17(21)15-39-22-12-10-19(31(34)35)14-20(22)28)24-23(26(32)37-2)25(27(33)38-3)30(29-24)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3.
What are the key properties of dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 551.94 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).