dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate

C27H20N2O4 — CID 169387301

IUPACdimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c3ccccc3cc3ccccc23)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H20N2O4/c1-32-26(30)23-24(28-29(25(23)27(31)33-2)19-12-4-3-5-13-19)22-20-14-8-6-10-17(20)16-18-11-7-9-15-21(18)22/h3-16H,1-2H3
InChIKeyKSMZTKMNEAZVBD-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.42
Rot. Bonds4

About dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387301) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387301
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Namedimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c3ccccc3cc3ccccc23)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H20N2O4/c1-32-26(30)23-24(28-29(25(23)27(31)33-2)19-12-4-3-5-13-19)22-20-14-8-6-10-17(20)16-18-11-7-9-15-21(18)22/h3-16H,1-2H3
InChIKeyKSMZTKMNEAZVBD-UHFFFAOYSA-N
XLogP5.42
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-(2,7-dimethoxynaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388753
dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388372
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-(2,4-dichloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389493
dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389723
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate (CID 169387301) is dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c3ccccc3cc3ccccc23)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KSMZTKMNEAZVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4/c1-32-26(30)23-24(28-29(25(23)27(31)33-2)19-12-4-3-5-13-19)22-20-14-8-6-10-17(20)16-18-11-7-9-15-21(18)22/h3-16H,1-2H3.
What are the key properties of dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 436.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).