1-chloro-4-pyrrolidin-1-ylphthalazine

C12H12ClN3 — CID 46507894

IUPAC1-chloro-4-pyrrolidin-1-ylphthalazine
SMILESClc1nnc(N2CCCC2)c2ccccc12
InChIInChI=1S/C12H12ClN3/c13-11-9-5-1-2-6-10(9)12(15-14-11)16-7-3-4-8-16/h1-2,5-6H,3-4,7-8H2
InChIKeyJEMIDLIMWOSGSA-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.88
Rot. Bonds1

About 1-chloro-4-pyrrolidin-1-ylphthalazine

1-chloro-4-pyrrolidin-1-ylphthalazine (PubChem CID 46507894) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-chloro-4-pyrrolidin-1-ylphthalazine.

Molecular Properties

Compound Name1-chloro-4-pyrrolidin-1-ylphthalazine
PubChem CID46507894
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name1-chloro-4-pyrrolidin-1-ylphthalazine
SMILESClc1nnc(N2CCCC2)c2ccccc12
InChIInChI=1S/C12H12ClN3/c13-11-9-5-1-2-6-10(9)12(15-14-11)16-7-3-4-8-16/h1-2,5-6H,3-4,7-8H2
InChIKeyJEMIDLIMWOSGSA-UHFFFAOYSA-N
XLogP2.88
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-pyrrolidin-1-ylphthalazine?
The IUPAC name of 1-chloro-4-pyrrolidin-1-ylphthalazine (CID 46507894) is 1-chloro-4-pyrrolidin-1-ylphthalazine.
What is the SMILES notation for 1-chloro-4-pyrrolidin-1-ylphthalazine?
The canonical SMILES for 1-chloro-4-pyrrolidin-1-ylphthalazine is Clc1nnc(N2CCCC2)c2ccccc12.
What is the InChIKey of 1-chloro-4-pyrrolidin-1-ylphthalazine?
The InChIKey is JEMIDLIMWOSGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c13-11-9-5-1-2-6-10(9)12(15-14-11)16-7-3-4-8-16/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 1-chloro-4-pyrrolidin-1-ylphthalazine?
1-chloro-4-pyrrolidin-1-ylphthalazine has a molecular weight of 233.70 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-pyrrolidin-1-ylphthalazine is sourced from PubChem (CID 46507894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).