dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C21H19N3O8 — CID 169387640

IUPACdimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c([N+](=O)[O-])c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H19N3O8/c1-29-15-11-12(10-14(24(27)28)19(15)30-2)17-16(20(25)31-3)18(21(26)32-4)23(22-17)13-8-6-5-7-9-13/h5-11H,1-4H3
InChIKeyDJFCWEHZHXUJMP-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.04
Rot. Bonds7

About dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387640) has the molecular formula C21H19N3O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387640
Molecular FormulaC21H19N3O8
Molecular Weight441.40 g/mol
Exact Mass441.12
IUPAC Namedimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c([N+](=O)[O-])c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C21H19N3O8/c1-29-15-11-12(10-14(24(27)28)19(15)30-2)17-16(20(25)31-3)18(21(26)32-4)23(22-17)13-8-6-5-7-9-13/h5-11H,1-4H3
InChIKeyDJFCWEHZHXUJMP-UHFFFAOYSA-N
XLogP3.04
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.04
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-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 169389365
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 169388800
dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389167
dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388215
dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388748
dimethyl 3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388317
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-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388749
dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389708
dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388217

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169387640) is dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c([N+](=O)[O-])c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is DJFCWEHZHXUJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O8/c1-29-15-11-12(10-14(24(27)28)19(15)30-2)17-16(20(25)31-3)18(21(26)32-4)23(22-17)13-8-6-5-7-9-13/h5-11H,1-4H3.
What are the key properties of dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 441.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).