6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile

C25H21ClN6 — CID 25065681

IUPAC6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3nnc(Cc4cccc(Cl)c4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H21ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-9,14,17H,10-13,15H2
InChIKeyUWCQBFHABOTGRR-UHFFFAOYSA-N
MW440.94 g/mol
LogP4.47
Rot. Bonds4

About 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 25065681) has the molecular formula C25H21ClN6 and a molecular weight of 440.94 g/mol. Its IUPAC name is 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID25065681
Molecular FormulaC25H21ClN6
Molecular Weight440.94 g/mol
Exact Mass440.15
IUPAC Name6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3nnc(Cc4cccc(Cl)c4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H21ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-9,14,17H,10-13,15H2
InChIKeyUWCQBFHABOTGRR-UHFFFAOYSA-N
XLogP4.47
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 25065681) is 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(c3nnc(Cc4cccc(Cl)c4)c4ccccc34)CC2)nc1.
What is the InChIKey of 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UWCQBFHABOTGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-9,14,17H,10-13,15H2.
What are the key properties of 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 440.94 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(3-chlorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 25065681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).