1-(4-chloropiperidin-1-yl)phthalazine

C13H14ClN3 — CID 63388772

IUPAC1-(4-chloropiperidin-1-yl)phthalazine
SMILESClC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C13H14ClN3/c14-11-5-7-17(8-6-11)13-12-4-2-1-3-10(12)9-15-16-13/h1-4,9,11H,5-8H2
InChIKeyUHOCEDVBZSDBDV-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.84
Rot. Bonds1

About 1-(4-chloropiperidin-1-yl)phthalazine

1-(4-chloropiperidin-1-yl)phthalazine (PubChem CID 63388772) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 1-(4-chloropiperidin-1-yl)phthalazine.

Molecular Properties

Compound Name1-(4-chloropiperidin-1-yl)phthalazine
PubChem CID63388772
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name1-(4-chloropiperidin-1-yl)phthalazine
SMILESClC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C13H14ClN3/c14-11-5-7-17(8-6-11)13-12-4-2-1-3-10(12)9-15-16-13/h1-4,9,11H,5-8H2
InChIKeyUHOCEDVBZSDBDV-UHFFFAOYSA-N
XLogP2.84
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-piperidin-1-ylpiperidin-1-yl)phthalazine
CID 155230081
(1-phthalazin-1-ylpiperidin-4-yl)methanol;hydrochloride
CID 140971986
2-(1-phthalazin-1-ylpiperidin-4-yl)ethanamine
CID 62587804
3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid
CID 62216981
1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine
CID 82701523
1-[2-(chloromethyl)piperidin-1-yl]phthalazine
CID 63392073
2-(1-phthalazin-1-ylpyrrolidin-3-yl)ethanol
CID 114799546
1-(1-phthalazin-1-ylpyrrolidin-3-yl)ethanol
CID 112627869
1-[2-(2-chloroethyl)piperidin-1-yl]phthalazine
CID 63392510
(1-phthalazin-1-ylpiperidin-4-yl) 2-methylpyrazole-3-carboxylate
CID 71974807
3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126944881
1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]phthalazine
CID 97329750

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropiperidin-1-yl)phthalazine?
The IUPAC name of 1-(4-chloropiperidin-1-yl)phthalazine (CID 63388772) is 1-(4-chloropiperidin-1-yl)phthalazine.
What is the SMILES notation for 1-(4-chloropiperidin-1-yl)phthalazine?
The canonical SMILES for 1-(4-chloropiperidin-1-yl)phthalazine is ClC1CCN(c2nncc3ccccc23)CC1.
What is the InChIKey of 1-(4-chloropiperidin-1-yl)phthalazine?
The InChIKey is UHOCEDVBZSDBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-11-5-7-17(8-6-11)13-12-4-2-1-3-10(12)9-15-16-13/h1-4,9,11H,5-8H2.
What are the key properties of 1-(4-chloropiperidin-1-yl)phthalazine?
1-(4-chloropiperidin-1-yl)phthalazine has a molecular weight of 247.73 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropiperidin-1-yl)phthalazine is sourced from PubChem (CID 63388772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).