[4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone

C16H16ClN3O — CID 741175

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H16ClN3O/c17-14-3-5-15(6-4-14)19-8-10-20(11-9-19)16(21)13-2-1-7-18-12-13/h1-7,12H,8-11H2
InChIKeyFGEQXAUAEKMHAU-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.70
Rot. Bonds2

About [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone

[4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 741175) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID741175
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H16ClN3O/c17-14-3-5-15(6-4-14)19-8-10-20(11-9-19)16(21)13-2-1-7-18-12-13/h1-7,12H,8-11H2
InChIKeyFGEQXAUAEKMHAU-UHFFFAOYSA-N
XLogP2.70
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone (CID 741175) is [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is FGEQXAUAEKMHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-14-3-5-15(6-4-14)19-8-10-20(11-9-19)16(21)13-2-1-7-18-12-13/h1-7,12H,8-11H2.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone?
[4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 301.78 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 741175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).