5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole

C10H9N5O6 — CID 171384625

IUPAC5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole
SMILESCC1=NN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H9N5O6/c1-6-2-3-12(11-6)10-8(14(18)19)4-7(13(16)17)5-9(10)15(20)21/h4-5H,2-3H2,1H3
InChIKeyGIDVGARMEUWQCV-UHFFFAOYSA-N
MW295.21 g/mol
LogP2.00
Rot. Bonds4

About 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole

5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole (PubChem CID 171384625) has the molecular formula C10H9N5O6 and a molecular weight of 295.21 g/mol. Its IUPAC name is 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole
PubChem CID171384625
Molecular FormulaC10H9N5O6
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC Name5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole
SMILESCC1=NN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H9N5O6/c1-6-2-3-12(11-6)10-8(14(18)19)4-7(13(16)17)5-9(10)15(20)21/h4-5H,2-3H2,1H3
InChIKeyGIDVGARMEUWQCV-UHFFFAOYSA-N
XLogP2.00
TPSA145.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.00
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 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole (CID 171384625) is 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole is CC1=NN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole?
The InChIKey is GIDVGARMEUWQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O6/c1-6-2-3-12(11-6)10-8(14(18)19)4-7(13(16)17)5-9(10)15(20)21/h4-5H,2-3H2,1H3.
What are the key properties of 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole?
5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole has a molecular weight of 295.21 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2,4,6-trinitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 171384625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).