2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride

C25H34ClN5O — CID 24844362

IUPAC2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride
SMILESCCCc1cc(=O)n(CCCN2CCN(c3cc(C)ccn3)CC2)n1-c1ccccc1.Cl
InChIInChI=1S/C25H33N5O.ClH/c1-3-8-23-20-25(31)29(30(23)22-9-5-4-6-10-22)14-7-13-27-15-17-28(18-16-27)24-19-21(2)11-12-26-24;/h4-6,9-12,19-20H,3,7-8,13-18H2,1-2H3;1H
InChIKeyZGWRLZQXDPXSKQ-UHFFFAOYSA-N
MW456.03 g/mol
LogP3.93
Rot. Bonds8

About 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride

2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride (PubChem CID 24844362) has the molecular formula C25H34ClN5O and a molecular weight of 456.03 g/mol. Its IUPAC name is 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride
PubChem CID24844362
Molecular FormulaC25H34ClN5O
Molecular Weight456.03 g/mol
Exact Mass455.25
IUPAC Name2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride
SMILESCCCc1cc(=O)n(CCCN2CCN(c3cc(C)ccn3)CC2)n1-c1ccccc1.Cl
InChIInChI=1S/C25H33N5O.ClH/c1-3-8-23-20-25(31)29(30(23)22-9-5-4-6-10-22)14-7-13-27-15-17-28(18-16-27)24-19-21(2)11-12-26-24;/h4-6,9-12,19-20H,3,7-8,13-18H2,1-2H3;1H
InChIKeyZGWRLZQXDPXSKQ-UHFFFAOYSA-N
XLogP3.93
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride?
The IUPAC name of 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride (CID 24844362) is 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride.
What is the SMILES notation for 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride?
The canonical SMILES for 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride is CCCc1cc(=O)n(CCCN2CCN(c3cc(C)ccn3)CC2)n1-c1ccccc1.Cl.
What is the InChIKey of 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride?
The InChIKey is ZGWRLZQXDPXSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.ClH/c1-3-8-23-20-25(31)29(30(23)22-9-5-4-6-10-22)14-7-13-27-15-17-28(18-16-27)24-19-21(2)11-12-26-24;/h4-6,9-12,19-20H,3,7-8,13-18H2,1-2H3;1H.
What are the key properties of 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride?
2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride has a molecular weight of 456.03 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenyl-5-propylpyrazol-3-one;hydrochloride is sourced from PubChem (CID 24844362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).