[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

C25H21ClN4O — CID 46890992

IUPAC[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H21ClN4O/c26-20-12-10-18(11-13-20)23-21-8-4-5-9-22(21)24(28-27-23)29-14-16-30(17-15-29)25(31)19-6-2-1-3-7-19/h1-13H,14-17H2
InChIKeySVXZBNFZXBKVGT-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.91
Rot. Bonds3

About [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone

[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 46890992) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
PubChem CID46890992
Molecular FormulaC25H21ClN4O
Molecular Weight428.92 g/mol
Exact Mass428.14
IUPAC Name[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C25H21ClN4O/c26-20-12-10-18(11-13-20)23-21-8-4-5-9-22(21)24(28-27-23)29-14-16-30(17-15-29)25(31)19-6-2-1-3-7-19/h1-13H,14-17H2
InChIKeySVXZBNFZXBKVGT-UHFFFAOYSA-N
XLogP4.91
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone (CID 46890992) is [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is SVXZBNFZXBKVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O/c26-20-12-10-18(11-13-20)23-21-8-4-5-9-22(21)24(28-27-23)29-14-16-30(17-15-29)25(31)19-6-2-1-3-7-19/h1-13H,14-17H2.
What are the key properties of [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone?
[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 428.92 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46890992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).