(3,5-dinitro-1H-pyrazol-4-yl) nitrate

C3HN5O7 — CID 141398789

IUPAC(3,5-dinitro-1H-pyrazol-4-yl) nitrate
SMILESO=[N+]([O-])Oc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C3HN5O7/c9-6(10)2-1(15-8(13)14)3(5-4-2)7(11)12/h(H,4,5)
InChIKeyGRBIRLGJKNVUCH-UHFFFAOYSA-N
MW219.07 g/mol
LogP-0.20
Rot. Bonds4

About (3,5-dinitro-1H-pyrazol-4-yl) nitrate

(3,5-dinitro-1H-pyrazol-4-yl) nitrate (PubChem CID 141398789) has the molecular formula C3HN5O7 and a molecular weight of 219.07 g/mol. Its IUPAC name is (3,5-dinitro-1H-pyrazol-4-yl) nitrate.

Molecular Properties

Compound Name(3,5-dinitro-1H-pyrazol-4-yl) nitrate
PubChem CID141398789
Molecular FormulaC3HN5O7
Molecular Weight219.07 g/mol
Exact Mass218.99
IUPAC Name(3,5-dinitro-1H-pyrazol-4-yl) nitrate
SMILESO=[N+]([O-])Oc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C3HN5O7/c9-6(10)2-1(15-8(13)14)3(5-4-2)7(11)12/h(H,4,5)
InChIKeyGRBIRLGJKNVUCH-UHFFFAOYSA-N
XLogP-0.20
TPSA167.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

4-Hydroxy-3,5-dinitro-1H-pyrazole
CID 57788223
Disodium;3,5-dinitropyrazol-1-id-4-olate
CID 139214846
3-amino-5-nitro-1H-pyrazol-4-ol
CID 136441850
1-Amino-3,5-dinitropyrazol-4-ol
CID 140171416
3,5-dinitro-1H-pyrazol-4-ol;ethane
CID 145528885
5-nitro-3-nitroso-1H-pyrazol-4-ol
CID 163457977
4-methoxy-3,5-dinitro-1H-pyrazole
CID 165390570
3,5-dinitro-1H-pyrazol-4-ol;guanidine
CID 175414835

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitro-1H-pyrazol-4-yl) nitrate?
The IUPAC name of (3,5-dinitro-1H-pyrazol-4-yl) nitrate (CID 141398789) is (3,5-dinitro-1H-pyrazol-4-yl) nitrate.
What is the SMILES notation for (3,5-dinitro-1H-pyrazol-4-yl) nitrate?
The canonical SMILES for (3,5-dinitro-1H-pyrazol-4-yl) nitrate is O=[N+]([O-])Oc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-].
What is the InChIKey of (3,5-dinitro-1H-pyrazol-4-yl) nitrate?
The InChIKey is GRBIRLGJKNVUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN5O7/c9-6(10)2-1(15-8(13)14)3(5-4-2)7(11)12/h(H,4,5).
What are the key properties of (3,5-dinitro-1H-pyrazol-4-yl) nitrate?
(3,5-dinitro-1H-pyrazol-4-yl) nitrate has a molecular weight of 219.07 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitro-1H-pyrazol-4-yl) nitrate is sourced from PubChem (CID 141398789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).