(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate

C15H17N3O5 — CID 71453482

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate
SMILESCc1cc(OC(=O)C(C)(C)CO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C15H17N3O5/c1-11-9-13(17(16-11)12-7-5-4-6-8-12)23-14(19)15(2,3)10-22-18(20)21/h4-9H,10H2,1-3H3
InChIKeyBHJPHGSCNSJGOM-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.32
Rot. Bonds6

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

(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate (PubChem CID 71453482) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate
PubChem CID71453482
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate
SMILESCc1cc(OC(=O)C(C)(C)CO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C15H17N3O5/c1-11-9-13(17(16-11)12-7-5-4-6-8-12)23-14(19)15(2,3)10-22-18(20)21/h4-9H,10H2,1-3H3
InChIKeyBHJPHGSCNSJGOM-UHFFFAOYSA-N
XLogP2.32
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-3-nitrooxypropanoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate (CID 71453482) is (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate is Cc1cc(OC(=O)C(C)(C)CO[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate?
The InChIKey is BHJPHGSCNSJGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-11-9-13(17(16-11)12-7-5-4-6-8-12)23-14(19)15(2,3)10-22-18(20)21/h4-9H,10H2,1-3H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate?
(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate has a molecular weight of 319.32 g/mol, XLogP of 2.32, 6 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) 2,2-dimethyl-3-nitrooxypropanoate is sourced from PubChem (CID 71453482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).