(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate

C16H19N3O5 — CID 71462369

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate
SMILESCc1cc(OC(=O)CCCCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C16H19N3O5/c1-13-12-15(18(17-13)14-8-4-2-5-9-14)24-16(20)10-6-3-7-11-23-19(21)22/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
InChIKeyXKOMKPPZAYRFKH-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.85
Rot. Bonds9

About (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate

(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate (PubChem CID 71462369) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate
PubChem CID71462369
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate
SMILESCc1cc(OC(=O)CCCCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C16H19N3O5/c1-13-12-15(18(17-13)14-8-4-2-5-9-14)24-16(20)10-6-3-7-11-23-19(21)22/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
InChIKeyXKOMKPPZAYRFKH-UHFFFAOYSA-N
XLogP2.85
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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) 6-nitrooxyhexanoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate (CID 71462369) is (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate is Cc1cc(OC(=O)CCCCCO[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate?
The InChIKey is XKOMKPPZAYRFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-13-12-15(18(17-13)14-8-4-2-5-9-14)24-16(20)10-6-3-7-11-23-19(21)22/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate?
(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate has a molecular weight of 333.34 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate is sourced from PubChem (CID 71462369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).