2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine

C11H12ClN7 — CID 168604458

IUPAC2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C11H12ClN7/c12-7-3-1-4-8(17-11(15)18-10(13)14)9(7)19-6-2-5-16-19/h1-6H,(H6,13,14,15,17,18)
InChIKeyZBKLDMLGJFJRFD-UHFFFAOYSA-N
MW277.72 g/mol
LogP0.75
Rot. Bonds2

About 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine

2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168604458) has the molecular formula C11H12ClN7 and a molecular weight of 277.72 g/mol. Its IUPAC name is 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine
PubChem CID168604458
Molecular FormulaC11H12ClN7
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C11H12ClN7/c12-7-3-1-4-8(17-11(15)18-10(13)14)9(7)19-6-2-5-16-19/h1-6H,(H6,13,14,15,17,18)
InChIKeyZBKLDMLGJFJRFD-UHFFFAOYSA-N
XLogP0.75
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine (CID 168604458) is 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1cccc(Cl)c1-n1cccn1.
What is the InChIKey of 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is ZBKLDMLGJFJRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN7/c12-7-3-1-4-8(17-11(15)18-10(13)14)9(7)19-6-2-5-16-19/h1-6H,(H6,13,14,15,17,18).
What are the key properties of 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine?
2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 277.72 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyrazol-1-ylphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).