(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate

C18H22N4O8 — CID 71453483

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate
SMILESCc1cc(OC(=O)C(C)(C)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C18H22N4O8/c1-13-11-16(20(19-13)14-7-5-4-6-8-14)29-17(23)18(2,3)10-9-15(30-22(26)27)12-28-21(24)25/h4-8,11,15H,9-10,12H2,1-3H3
InChIKeyWSWNRDWOVYEYIJ-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.68
Rot. Bonds11

About (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate

(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate (PubChem CID 71453483) has the molecular formula C18H22N4O8 and a molecular weight of 422.39 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate
PubChem CID71453483
Molecular FormulaC18H22N4O8
Molecular Weight422.39 g/mol
Exact Mass422.14
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate
SMILESCc1cc(OC(=O)C(C)(C)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C18H22N4O8/c1-13-11-16(20(19-13)14-7-5-4-6-8-14)29-17(23)18(2,3)10-9-15(30-22(26)27)12-28-21(24)25/h4-8,11,15H,9-10,12H2,1-3H3
InChIKeyWSWNRDWOVYEYIJ-UHFFFAOYSA-N
XLogP2.68
TPSA148.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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) 2,2-dimethyl-5,6-dinitrooxyhexanoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate (CID 71453483) is (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate is Cc1cc(OC(=O)C(C)(C)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate?
The InChIKey is WSWNRDWOVYEYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O8/c1-13-11-16(20(19-13)14-7-5-4-6-8-14)29-17(23)18(2,3)10-9-15(30-22(26)27)12-28-21(24)25/h4-8,11,15H,9-10,12H2,1-3H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate?
(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate has a molecular weight of 422.39 g/mol, XLogP of 2.68, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate is sourced from PubChem (CID 71453483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).