3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine

C8H13N5O2 — CID 12708078

IUPAC3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine
SMILESC=CCNc1[nH]nc(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O2/c1-4-5-9-7-6(13(14)15)8(11-10-7)12(2)3/h4H,1,5H2,2-3H3,(H2,9,10,11)
InChIKeyLKVKVJBEXVBDDH-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.98
Rot. Bonds5

About 3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine

3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine (PubChem CID 12708078) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine
PubChem CID12708078
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Name3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine
SMILESC=CCNc1[nH]nc(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O2/c1-4-5-9-7-6(13(14)15)8(11-10-7)12(2)3/h4H,1,5H2,2-3H3,(H2,9,10,11)
InChIKeyLKVKVJBEXVBDDH-UHFFFAOYSA-N
XLogP0.98
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine?
The IUPAC name of 3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine (CID 12708078) is 3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine is C=CCNc1[nH]nc(N(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine?
The InChIKey is LKVKVJBEXVBDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-4-5-9-7-6(13(14)15)8(11-10-7)12(2)3/h4H,1,5H2,2-3H3,(H2,9,10,11).
What are the key properties of 3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine?
3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine has a molecular weight of 211.22 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-4-nitro-5-N-prop-2-enyl-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 12708078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).