[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium

C11H12ClN3 — CID 123697779

IUPAC[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium
SMILES[CH2-][NH2+]c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H12ClN3/c1-13-11-6-7-15(14-11)8-9-2-4-10(12)5-3-9/h2-7H,1,8,13H2
InChIKeyWOMGJMVKCKJJPZ-UHFFFAOYSA-N
MW221.69 g/mol
LogP1.57
Rot. Bonds3

About [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium

[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium (PubChem CID 123697779) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium
PubChem CID123697779
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium
SMILES[CH2-][NH2+]c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H12ClN3/c1-13-11-6-7-15(14-11)8-9-2-4-10(12)5-3-9/h2-7H,1,8,13H2
InChIKeyWOMGJMVKCKJJPZ-UHFFFAOYSA-N
XLogP1.57
TPSA34.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium?
The IUPAC name of [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium (CID 123697779) is [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium is [CH2-][NH2+]c1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium?
The InChIKey is WOMGJMVKCKJJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-13-11-6-7-15(14-11)8-9-2-4-10(12)5-3-9/h2-7H,1,8,13H2.
What are the key properties of [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium?
[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium has a molecular weight of 221.69 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-methanidylazanium is sourced from PubChem (CID 123697779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).