1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine

C7H13N7O2 — CID 20567841

IUPAC1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine
SMILESN/C(=N\CCNCc1ccn[nH]1)N[N+](=O)[O-]
InChIInChI=1S/C7H13N7O2/c8-7(13-14(15)16)10-4-3-9-5-6-1-2-11-12-6/h1-2,9H,3-5H2,(H,11,12)(H3,8,10,13)
InChIKeyUIXOPIURIJJSPS-UHFFFAOYSA-N
MW227.23 g/mol
LogP-1.40
Rot. Bonds6

About 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine

1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine (PubChem CID 20567841) has the molecular formula C7H13N7O2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine.

Molecular Properties

Compound Name1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine
PubChem CID20567841
Molecular FormulaC7H13N7O2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine
SMILESN/C(=N\CCNCc1ccn[nH]1)N[N+](=O)[O-]
InChIInChI=1S/C7H13N7O2/c8-7(13-14(15)16)10-4-3-9-5-6-1-2-11-12-6/h1-2,9H,3-5H2,(H,11,12)(H3,8,10,13)
InChIKeyUIXOPIURIJJSPS-UHFFFAOYSA-N
XLogP-1.40
TPSA134.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine?
The IUPAC name of 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine (CID 20567841) is 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine.
What is the SMILES notation for 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine?
The canonical SMILES for 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine is N/C(=N\CCNCc1ccn[nH]1)N[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine?
The InChIKey is UIXOPIURIJJSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N7O2/c8-7(13-14(15)16)10-4-3-9-5-6-1-2-11-12-6/h1-2,9H,3-5H2,(H,11,12)(H3,8,10,13).
What are the key properties of 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine?
1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine has a molecular weight of 227.23 g/mol, XLogP of -1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine is sourced from PubChem (CID 20567841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).