2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine

C16H16ClN3 — CID 172852713

IUPAC2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine
SMILESClCCCN1Cc2ccccc2C(c2ccccn2)=N1
InChIInChI=1S/C16H16ClN3/c17-9-5-11-20-12-13-6-1-2-7-14(13)16(19-20)15-8-3-4-10-18-15/h1-4,6-8,10H,5,9,11-12H2
InChIKeyYGZJUTSGXJNREC-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.28
Rot. Bonds4

About 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine

2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine (PubChem CID 172852713) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine.

Molecular Properties

Compound Name2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine
PubChem CID172852713
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine
SMILESClCCCN1Cc2ccccc2C(c2ccccn2)=N1
InChIInChI=1S/C16H16ClN3/c17-9-5-11-20-12-13-6-1-2-7-14(13)16(19-20)15-8-3-4-10-18-15/h1-4,6-8,10H,5,9,11-12H2
InChIKeyYGZJUTSGXJNREC-UHFFFAOYSA-N
XLogP3.28
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.28
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 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine?
The IUPAC name of 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine (CID 172852713) is 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine.
What is the SMILES notation for 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine?
The canonical SMILES for 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine is ClCCCN1Cc2ccccc2C(c2ccccn2)=N1.
What is the InChIKey of 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine?
The InChIKey is YGZJUTSGXJNREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c17-9-5-11-20-12-13-6-1-2-7-14(13)16(19-20)15-8-3-4-10-18-15/h1-4,6-8,10H,5,9,11-12H2.
What are the key properties of 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine?
2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine has a molecular weight of 285.78 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-4-pyridin-2-yl-1H-phthalazine is sourced from PubChem (CID 172852713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).