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

C16H18N4O8 — CID 71449837

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate
SMILESCc1cc(OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C16H18N4O8/c1-12-10-15(18(17-12)13-6-3-2-4-7-13)27-16(21)9-5-8-14(28-20(24)25)11-26-19(22)23/h2-4,6-7,10,14H,5,8-9,11H2,1H3
InChIKeyYCQSBGKIUIIYPD-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.04
Rot. Bonds11

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

(5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate (PubChem CID 71449837) has the molecular formula C16H18N4O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate
PubChem CID71449837
Molecular FormulaC16H18N4O8
Molecular Weight394.34 g/mol
Exact Mass394.11
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate
SMILESCc1cc(OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C16H18N4O8/c1-12-10-15(18(17-12)13-6-3-2-4-7-13)27-16(21)9-5-8-14(28-20(24)25)11-26-19(22)23/h2-4,6-7,10,14H,5,8-9,11H2,1H3
InChIKeyYCQSBGKIUIIYPD-UHFFFAOYSA-N
XLogP2.04
TPSA148.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.04
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) 5,6-dinitrooxyhexanoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate (CID 71449837) is (5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate is Cc1cc(OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate?
The InChIKey is YCQSBGKIUIIYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O8/c1-12-10-15(18(17-12)13-6-3-2-4-7-13)27-16(21)9-5-8-14(28-20(24)25)11-26-19(22)23/h2-4,6-7,10,14H,5,8-9,11H2,1H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate?
(5-methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate has a molecular weight of 394.34 g/mol, XLogP of 2.04, 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) 5,6-dinitrooxyhexanoate is sourced from PubChem (CID 71449837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).