benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate

C18H14N4O6 — CID 11188220

IUPACbenzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H14N4O6/c1-12-15(18(23)28-11-13-5-3-2-4-6-13)10-20(19-12)16-8-7-14(21(24)25)9-17(16)22(26)27/h2-10H,11H2,1H3
InChIKeyPIXGQSIEPHUOTC-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.35
Rot. Bonds6

About benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate

benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 11188220) has the molecular formula C18H14N4O6 and a molecular weight of 382.33 g/mol. Its IUPAC name is benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID11188220
Molecular FormulaC18H14N4O6
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Namebenzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C(=O)OCc1ccccc1
InChIInChI=1S/C18H14N4O6/c1-12-15(18(23)28-11-13-5-3-2-4-6-13)10-20(19-12)16-8-7-14(21(24)25)9-17(16)22(26)27/h2-10H,11H2,1H3
InChIKeyPIXGQSIEPHUOTC-UHFFFAOYSA-N
XLogP3.35
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-Methyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrazole-4-carboxylic acid
CID 145977811
3-Methyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrazole-4-carboxylic acid
CID 141477381
ethyl 1-(2,4-dinitrophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 23646847
Methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate
CID 2745768
(1-Phenylpyrazol-4-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 32365953
Ethyl 3-(2-methylpropyl)-1-(2-nitrophenyl)pyrazole-4-carboxylate
CID 134147335
(4-Nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 1323978
Ethyl 3-methyl-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxylate
CID 10860177
Ethyl 3-(4-chlorophenyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
CID 10938627
Ethyl 1-(2,4-dinitrophenyl)-3-phenylpyrazole-4-carboxylate
CID 11132721
Tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate
CID 11268052
Ethyl 1-(2,4-dinitrophenyl)-3-(2-fluorophenyl)pyrazole-4-carboxylate
CID 11281020

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate (CID 11188220) is benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is PIXGQSIEPHUOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O6/c1-12-15(18(23)28-11-13-5-3-2-4-6-13)10-20(19-12)16-8-7-14(21(24)25)9-17(16)22(26)27/h2-10H,11H2,1H3.
What are the key properties of benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate?
benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 382.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 11188220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).