3,5-dinitro-1H-pyrazol-4-ol;guanidine

C4H7N7O5 — CID 175414835

IUPAC3,5-dinitro-1H-pyrazol-4-ol;guanidine
SMILESO=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1O.[H]N=C(N)N
InChIInChI=1S/C3H2N4O5.CH5N3/c8-1-2(6(9)10)4-5-3(1)7(11)12;2-1(3)4/h8H,(H,4,5);(H5,2,3,4)
InChIKeyXYDMQTRVQPBMOQ-UHFFFAOYSA-N
MW233.14 g/mol
LogP-1.23
Rot. Bonds2

About 3,5-dinitro-1H-pyrazol-4-ol;guanidine

3,5-dinitro-1H-pyrazol-4-ol;guanidine (PubChem CID 175414835) has the molecular formula C4H7N7O5 and a molecular weight of 233.14 g/mol. Its IUPAC name is 3,5-dinitro-1H-pyrazol-4-ol;guanidine.

Molecular Properties

Compound Name3,5-dinitro-1H-pyrazol-4-ol;guanidine
PubChem CID175414835
Molecular FormulaC4H7N7O5
Molecular Weight233.14 g/mol
Exact Mass233.05
IUPAC Name3,5-dinitro-1H-pyrazol-4-ol;guanidine
SMILESO=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1O.[H]N=C(N)N
InChIInChI=1S/C3H2N4O5.CH5N3/c8-1-2(6(9)10)4-5-3(1)7(11)12;2-1(3)4/h8H,(H,4,5);(H5,2,3,4)
InChIKeyXYDMQTRVQPBMOQ-UHFFFAOYSA-N
XLogP-1.23
TPSA211.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3,5-dinitro-1H-pyrazol-4-ol;guanidine?
The IUPAC name of 3,5-dinitro-1H-pyrazol-4-ol;guanidine (CID 175414835) is 3,5-dinitro-1H-pyrazol-4-ol;guanidine.
What is the SMILES notation for 3,5-dinitro-1H-pyrazol-4-ol;guanidine?
The canonical SMILES for 3,5-dinitro-1H-pyrazol-4-ol;guanidine is O=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1O.[H]N=C(N)N.
What is the InChIKey of 3,5-dinitro-1H-pyrazol-4-ol;guanidine?
The InChIKey is XYDMQTRVQPBMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N4O5.CH5N3/c8-1-2(6(9)10)4-5-3(1)7(11)12;2-1(3)4/h8H,(H,4,5);(H5,2,3,4).
What are the key properties of 3,5-dinitro-1H-pyrazol-4-ol;guanidine?
3,5-dinitro-1H-pyrazol-4-ol;guanidine has a molecular weight of 233.14 g/mol, XLogP of -1.23, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1H-pyrazol-4-ol;guanidine is sourced from PubChem (CID 175414835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).