dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate

C15H15N3O7 — CID 169191319

IUPACdimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1nn(Cc2ccc(OC)cc2)c(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O7/c1-23-10-6-4-9(5-7-10)8-17-13(15(20)25-3)12(18(21)22)11(16-17)14(19)24-2/h4-7H,8H2,1-3H3
InChIKeyORCIKGWLMMZXSM-UHFFFAOYSA-N
MW349.30 g/mol
LogP1.42
Rot. Bonds6

About dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate

dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate (PubChem CID 169191319) has the molecular formula C15H15N3O7 and a molecular weight of 349.30 g/mol. Its IUPAC name is dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
PubChem CID169191319
Molecular FormulaC15H15N3O7
Molecular Weight349.30 g/mol
Exact Mass349.09
IUPAC Namedimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1nn(Cc2ccc(OC)cc2)c(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O7/c1-23-10-6-4-9(5-7-10)8-17-13(15(20)25-3)12(18(21)22)11(16-17)14(19)24-2/h4-7H,8H2,1-3H3
InChIKeyORCIKGWLMMZXSM-UHFFFAOYSA-N
XLogP1.42
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate
CID 10060546
methyl 5-(chloromethyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422677
3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine
CID 19437621
carbon dioxide;methyl 1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-5-carboxylate
CID 159506500
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
N-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41247957
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
CID 23242063
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200
methyl 5-fluoro-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-4-carboxylate
CID 154942266
methyl 2-[(4-nitrophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 69209378
methyl 3-chlorosulfonyl-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxylate
CID 167348254

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate (CID 169191319) is dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate is COC(=O)c1nn(Cc2ccc(OC)cc2)c(C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate?
The InChIKey is ORCIKGWLMMZXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7/c1-23-10-6-4-9(5-7-10)8-17-13(15(20)25-3)12(18(21)22)11(16-17)14(19)24-2/h4-7H,8H2,1-3H3.
What are the key properties of dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate?
dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate has a molecular weight of 349.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate is sourced from PubChem (CID 169191319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).