5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one

C27H28ClN5O — CID 3070044

IUPAC5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one
SMILESO=c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H28ClN5O/c28-23-12-10-22(11-13-23)25-21-27(34)32(33(25)24-7-2-1-3-8-24)16-6-15-30-17-19-31(20-18-30)26-9-4-5-14-29-26/h1-5,7-14,21H,6,15-20H2
InChIKeyYLOMNJMCPGGWDZ-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.57
Rot. Bonds7

About 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one

5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one (PubChem CID 3070044) has the molecular formula C27H28ClN5O and a molecular weight of 474.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one
PubChem CID3070044
Molecular FormulaC27H28ClN5O
Molecular Weight474.01 g/mol
Exact Mass473.20
IUPAC Name5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one
SMILESO=c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C27H28ClN5O/c28-23-12-10-22(11-13-23)25-21-27(34)32(33(25)24-7-2-1-3-8-24)16-6-15-30-17-19-31(20-18-30)26-9-4-5-14-29-26/h1-5,7-14,21H,6,15-20H2
InChIKeyYLOMNJMCPGGWDZ-UHFFFAOYSA-N
XLogP4.57
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one (CID 3070044) is 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one is O=c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one?
The InChIKey is YLOMNJMCPGGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O/c28-23-12-10-22(11-13-23)25-21-27(34)32(33(25)24-7-2-1-3-8-24)16-6-15-30-17-19-31(20-18-30)26-9-4-5-14-29-26/h1-5,7-14,21H,6,15-20H2.
What are the key properties of 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one?
5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one has a molecular weight of 474.01 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one is sourced from PubChem (CID 3070044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).