1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole

C13H9Cl2N3 — CID 55040696

IUPAC1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole
SMILESClCc1cnc(-n2ncc3ccccc32)c(Cl)c1
InChIInChI=1S/C13H9Cl2N3/c14-6-9-5-11(15)13(16-7-9)18-12-4-2-1-3-10(12)8-17-18/h1-5,7-8H,6H2
InChIKeyQPQQQGSCBAHAJD-UHFFFAOYSA-N
MW278.14 g/mol
LogP3.81
Rot. Bonds2

About 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole

1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole (PubChem CID 55040696) has the molecular formula C13H9Cl2N3 and a molecular weight of 278.14 g/mol. Its IUPAC name is 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole.

Molecular Properties

Compound Name1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole
PubChem CID55040696
Molecular FormulaC13H9Cl2N3
Molecular Weight278.14 g/mol
Exact Mass277.02
IUPAC Name1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole
SMILESClCc1cnc(-n2ncc3ccccc32)c(Cl)c1
InChIInChI=1S/C13H9Cl2N3/c14-6-9-5-11(15)13(16-7-9)18-12-4-2-1-3-10(12)8-17-18/h1-5,7-8H,6H2
InChIKeyQPQQQGSCBAHAJD-UHFFFAOYSA-N
XLogP3.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole?
The IUPAC name of 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole (CID 55040696) is 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole.
What is the SMILES notation for 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole?
The canonical SMILES for 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole is ClCc1cnc(-n2ncc3ccccc32)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole?
The InChIKey is QPQQQGSCBAHAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3/c14-6-9-5-11(15)13(16-7-9)18-12-4-2-1-3-10(12)8-17-18/h1-5,7-8H,6H2.
What are the key properties of 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole?
1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole has a molecular weight of 278.14 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(chloromethyl)-2-pyridinyl]indazole is sourced from PubChem (CID 55040696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).