tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate

C15H16N4O6 — CID 11268052

IUPACtert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H16N4O6/c1-9-11(14(20)25-15(2,3)4)8-17(16-9)12-6-5-10(18(21)22)7-13(12)19(23)24/h5-8H,1-4H3
InChIKeyHHCOCSOJNBXLEN-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.95
Rot. Bonds4

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

tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 11268052) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID11268052
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Nametert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H16N4O6/c1-9-11(14(20)25-15(2,3)4)8-17(16-9)12-6-5-10(18(21)22)7-13(12)19(23)24/h5-8H,1-4H3
InChIKeyHHCOCSOJNBXLEN-UHFFFAOYSA-N
XLogP2.95
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate (CID 11268052) is tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is HHCOCSOJNBXLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-9-11(14(20)25-15(2,3)4)8-17(16-9)12-6-5-10(18(21)22)7-13(12)19(23)24/h5-8H,1-4H3.
What are the key properties of tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate?
tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2,4-dinitrophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 11268052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).