3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole

C18H24N4O4 — CID 102571886

IUPAC3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole
SMILESCc1c(C(C)(C)C)nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C18H24N4O4/c1-11-15(17(2,3)4)19-20(16(11)18(5,6)7)13-9-8-12(21(23)24)10-14(13)22(25)26/h8-10H,1-7H3
InChIKeyJXSPDHMAICXWHV-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.59
Rot. Bonds3

About 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole

3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole (PubChem CID 102571886) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole
PubChem CID102571886
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole
SMILESCc1c(C(C)(C)C)nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C18H24N4O4/c1-11-15(17(2,3)4)19-20(16(11)18(5,6)7)13-9-8-12(21(23)24)10-14(13)22(25)26/h8-10H,1-7H3
InChIKeyJXSPDHMAICXWHV-UHFFFAOYSA-N
XLogP4.59
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole?
The IUPAC name of 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole (CID 102571886) is 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole.
What is the SMILES notation for 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole?
The canonical SMILES for 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole is Cc1c(C(C)(C)C)nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole?
The InChIKey is JXSPDHMAICXWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11-15(17(2,3)4)19-20(16(11)18(5,6)7)13-9-8-12(21(23)24)10-14(13)22(25)26/h8-10H,1-7H3.
What are the key properties of 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole?
3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole has a molecular weight of 360.41 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole is sourced from PubChem (CID 102571886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).