1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride

C27H32Cl3N5O — CID 3070043

IUPAC1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride
SMILESCl.Cl.Cl.O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H29N5O.3ClH/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26;;;/h1-8,10-15,22H,9,16-21H2;3*1H
InChIKeyHVSHAQKRKNHQFT-UHFFFAOYSA-N
MW548.95 g/mol
LogP5.18
Rot. Bonds7

About 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride

1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride (PubChem CID 3070043) has the molecular formula C27H32Cl3N5O and a molecular weight of 548.95 g/mol. Its IUPAC name is 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride.

Molecular Properties

Compound Name1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride
PubChem CID3070043
Molecular FormulaC27H32Cl3N5O
Molecular Weight548.95 g/mol
Exact Mass547.17
IUPAC Name1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride
SMILESCl.Cl.Cl.O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H29N5O.3ClH/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26;;;/h1-8,10-15,22H,9,16-21H2;3*1H
InChIKeyHVSHAQKRKNHQFT-UHFFFAOYSA-N
XLogP5.18
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride?
The IUPAC name of 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride (CID 3070043) is 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride.
What is the SMILES notation for 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride?
The canonical SMILES for 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride is Cl.Cl.Cl.O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride?
The InChIKey is HVSHAQKRKNHQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.3ClH/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26;;;/h1-8,10-15,22H,9,16-21H2;3*1H.
What are the key properties of 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride?
1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride has a molecular weight of 548.95 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one;trihydrochloride is sourced from PubChem (CID 3070043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).