2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid

C6H12N6O3 — CID 6453089

IUPAC2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid
SMILESCc1cc(C)n(N=C(N)N)n1.O=[N+]([O-])O
InChIInChI=1S/C6H11N5.HNO3/c1-4-3-5(2)11(9-4)10-6(7)8;2-1(3)4/h3H,1-2H3,(H4,7,8,10);(H,2,3,4)
InChIKeyAVELLUNDPAEEIV-UHFFFAOYSA-N
MW216.20 g/mol
LogP-0.81
Rot. Bonds1

About 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid

2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid (PubChem CID 6453089) has the molecular formula C6H12N6O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid
PubChem CID6453089
Molecular FormulaC6H12N6O3
Molecular Weight216.20 g/mol
Exact Mass216.10
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid
SMILESCc1cc(C)n(N=C(N)N)n1.O=[N+]([O-])O
InChIInChI=1S/C6H11N5.HNO3/c1-4-3-5(2)11(9-4)10-6(7)8;2-1(3)4/h3H,1-2H3,(H4,7,8,10);(H,2,3,4)
InChIKeyAVELLUNDPAEEIV-UHFFFAOYSA-N
XLogP-0.81
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid (CID 6453089) is 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid is Cc1cc(C)n(N=C(N)N)n1.O=[N+]([O-])O.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid?
The InChIKey is AVELLUNDPAEEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5.HNO3/c1-4-3-5(2)11(9-4)10-6(7)8;2-1(3)4/h3H,1-2H3,(H4,7,8,10);(H,2,3,4).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid?
2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid has a molecular weight of 216.20 g/mol, XLogP of -0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)guanidine;nitric acid is sourced from PubChem (CID 6453089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).