1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C21H28ClN5O — CID 24792023

IUPAC1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H28ClN5O/c22-18-4-1-5-19(16-18)24-12-14-25(15-13-24)20-6-2-9-26(17-20)21(28)7-11-27-10-3-8-23-27/h1,3-5,8,10,16,20H,2,6-7,9,11-15,17H2
InChIKeyDLDWYLLINYEYJC-UHFFFAOYSA-N
MW401.94 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 24792023) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID24792023
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H28ClN5O/c22-18-4-1-5-19(16-18)24-12-14-25(15-13-24)20-6-2-9-26(17-20)21(28)7-11-27-10-3-8-23-27/h1,3-5,8,10,16,20H,2,6-7,9,11-15,17H2
InChIKeyDLDWYLLINYEYJC-UHFFFAOYSA-N
XLogP2.74
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 24792023) is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is O=C(CCn1cccn1)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is DLDWYLLINYEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c22-18-4-1-5-19(16-18)24-12-14-25(15-13-24)20-6-2-9-26(17-20)21(28)7-11-27-10-3-8-23-27/h1,3-5,8,10,16,20H,2,6-7,9,11-15,17H2.
What are the key properties of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 401.94 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 24792023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).