[(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate

C5H11ClN6O — CID 139127315

IUPAC[(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate
SMILESNC(N)=NC(=[NH2+])n1cccn1.O.[Cl-]
InChIInChI=1S/C5H8N6.ClH.H2O/c6-4(7)10-5(8)11-3-1-2-9-11;;/h1-3H,(H5,6,7,8,10);1H;1H2
InChIKeyRQCLHFZXNRAESG-UHFFFAOYSA-N
MW206.64 g/mol
LogP-6.70
Rot. Bonds

About [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate

[(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate (PubChem CID 139127315) has the molecular formula C5H11ClN6O and a molecular weight of 206.64 g/mol. Its IUPAC name is [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate.

Molecular Properties

Compound Name[(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate
PubChem CID139127315
Molecular FormulaC5H11ClN6O
Molecular Weight206.64 g/mol
Exact Mass206.07
IUPAC Name[(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate
SMILESNC(N)=NC(=[NH2+])n1cccn1.O.[Cl-]
InChIInChI=1S/C5H8N6.ClH.H2O/c6-4(7)10-5(8)11-3-1-2-9-11;;/h1-3H,(H5,6,7,8,10);1H;1H2
InChIKeyRQCLHFZXNRAESG-UHFFFAOYSA-N
XLogP-6.70
TPSA139.31 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.64
LogP ≤ 5-6.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate?
The IUPAC name of [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate (CID 139127315) is [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate.
What is the SMILES notation for [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate?
The canonical SMILES for [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate is NC(N)=NC(=[NH2+])n1cccn1.O.[Cl-].
What is the InChIKey of [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate?
The InChIKey is RQCLHFZXNRAESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N6.ClH.H2O/c6-4(7)10-5(8)11-3-1-2-9-11;;/h1-3H,(H5,6,7,8,10);1H;1H2.
What are the key properties of [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate?
[(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate has a molecular weight of 206.64 g/mol, XLogP of -6.70, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(diaminomethylideneamino)-pyrazol-1-ylmethylidene]azanium;chloride;hydrate is sourced from PubChem (CID 139127315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).