(5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate

C14H15N3O6 — CID 56951057

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate
SMILESCc1cc(OC(=O)OCCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C14H15N3O6/c1-11-10-13(16(15-11)12-6-3-2-4-7-12)23-14(18)21-8-5-9-22-17(19)20/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyGBUHJMAYYTZRLH-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.29
Rot. Bonds7

About (5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate

(5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate (PubChem CID 56951057) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate
PubChem CID56951057
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate
SMILESCc1cc(OC(=O)OCCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C14H15N3O6/c1-11-10-13(16(15-11)12-6-3-2-4-7-12)23-14(18)21-8-5-9-22-17(19)20/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyGBUHJMAYYTZRLH-UHFFFAOYSA-N
XLogP2.29
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.29
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
Pyrazole, 5-(2,3-epoxypropoxy)-3-methyl-1-phenyl-
CID 203735
(5-Methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate
CID 56951056
(5-Methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate
CID 71451649
(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
Propanol, 3-(3-methyl-1-phenyl-5-pyrazolyloxy)-
CID 203731
5-Methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
3-Methoxy-5-methyl-1-phenyl-1H-pyrazole
CID 21766268

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate (CID 56951057) is (5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate is Cc1cc(OC(=O)OCCCO[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate?
The InChIKey is GBUHJMAYYTZRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-11-10-13(16(15-11)12-6-3-2-4-7-12)23-14(18)21-8-5-9-22-17(19)20/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate?
(5-methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate has a molecular weight of 321.29 g/mol, XLogP of 2.29, 7 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) 3-nitrooxypropyl carbonate is sourced from PubChem (CID 56951057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).