4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile

C23H20ClN3O2 — CID 10960484

IUPAC4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile
SMILESN#Cc1c(N2CCN(Cc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)oc1=O
InChIInChI=1S/C23H20ClN3O2/c24-19-8-6-18(7-9-19)22-14-21(20(15-25)23(28)29-22)27-12-10-26(11-13-27)16-17-4-2-1-3-5-17/h1-9,14H,10-13,16H2
InChIKeyHNWJXWRHOYZYLS-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.15
Rot. Bonds4

About 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile

4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile (PubChem CID 10960484) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile
PubChem CID10960484
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile
SMILESN#Cc1c(N2CCN(Cc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)oc1=O
InChIInChI=1S/C23H20ClN3O2/c24-19-8-6-18(7-9-19)22-14-21(20(15-25)23(28)29-22)27-12-10-26(11-13-27)16-17-4-2-1-3-5-17/h1-9,14H,10-13,16H2
InChIKeyHNWJXWRHOYZYLS-UHFFFAOYSA-N
XLogP4.15
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile (CID 10960484) is 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile is N#Cc1c(N2CCN(Cc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)oc1=O.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile?
The InChIKey is HNWJXWRHOYZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c24-19-8-6-18(7-9-19)22-14-21(20(15-25)23(28)29-22)27-12-10-26(11-13-27)16-17-4-2-1-3-5-17/h1-9,14H,10-13,16H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile?
4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile has a molecular weight of 405.89 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-(4-chlorophenyl)-2-oxopyran-3-carbonitrile is sourced from PubChem (CID 10960484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).