(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate

C17H21N3O6 — CID 71451649

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate
SMILESCc1cc(OC(=O)OCCCCCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O6/c1-14-13-16(19(18-14)15-9-5-4-6-10-15)26-17(21)24-11-7-2-3-8-12-25-20(22)23/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyIKSSZWITQQNOKM-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.46
Rot. Bonds10

About (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate

(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate (PubChem CID 71451649) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate
PubChem CID71451649
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate
SMILESCc1cc(OC(=O)OCCCCCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C17H21N3O6/c1-14-13-16(19(18-14)15-9-5-4-6-10-15)26-17(21)24-11-7-2-3-8-12-25-20(22)23/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyIKSSZWITQQNOKM-UHFFFAOYSA-N
XLogP3.46
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

Pyrolan
CID 6888
5,6-Dinitrooxyhexyl (5-methyl-2-phenylpyrazol-3-yl) carbonate
CID 71451650
5-Ethoxy-3-methyl-1-phenylpyrazole
CID 555100
(5-Methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate
CID 56951056
(5-Methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate
CID 56951057
(5-Methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate
CID 71449837
(5-Methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate
CID 71453482
(5-Methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate
CID 71462369
5-Methoxy-3-methyl-1-phenyl-1H-pyrazole
CID 13434128
Pyrazole, 5-(3-(diethylamino)propoxy)-3-methyl-1-phenyl-
CID 203740
Pyrazole, 5-(3-(dipropylamino)propoxy)-3-methyl-1-phenyl-
CID 203774
5-Methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate (CID 71451649) is (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate is Cc1cc(OC(=O)OCCCCCCO[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate?
The InChIKey is IKSSZWITQQNOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-14-13-16(19(18-14)15-9-5-4-6-10-15)26-17(21)24-11-7-2-3-8-12-25-20(22)23/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate?
(5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate has a molecular weight of 363.37 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate is sourced from PubChem (CID 71451649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).