(5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate

C20H18N4O9 — CID 71455194

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate
SMILESCc1cc(OC(=O)c2ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H18N4O9/c1-14-11-19(22(21-14)16-5-3-2-4-6-16)32-20(25)15-7-9-17(10-8-15)30-12-18(33-24(28)29)13-31-23(26)27/h2-11,18H,12-13H2,1H3
InChIKeyQKGTWTIAOYBPEL-UHFFFAOYSA-N
MW458.38 g/mol
LogP2.56
Rot. Bonds11

About (5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate

(5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate (PubChem CID 71455194) has the molecular formula C20H18N4O9 and a molecular weight of 458.38 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate
PubChem CID71455194
Molecular FormulaC20H18N4O9
Molecular Weight458.38 g/mol
Exact Mass458.11
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate
SMILESCc1cc(OC(=O)c2ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H18N4O9/c1-14-11-19(22(21-14)16-5-3-2-4-6-16)32-20(25)15-7-9-17(10-8-15)30-12-18(33-24(28)29)13-31-23(26)27/h2-11,18H,12-13H2,1H3
InChIKeyQKGTWTIAOYBPEL-UHFFFAOYSA-N
XLogP2.56
TPSA158.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate (CID 71455194) is (5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate is Cc1cc(OC(=O)c2ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate?
The InChIKey is QKGTWTIAOYBPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O9/c1-14-11-19(22(21-14)16-5-3-2-4-6-16)32-20(25)15-7-9-17(10-8-15)30-12-18(33-24(28)29)13-31-23(26)27/h2-11,18H,12-13H2,1H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate?
(5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate has a molecular weight of 458.38 g/mol, XLogP of 2.56, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate is sourced from PubChem (CID 71455194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).