2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one

C23H26N4O3 — CID 6736068

IUPAC2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(N4N=C(C)CC4=O)cc3)CC2)c1
InChIInChI=1S/C23H26N4O3/c1-17-14-22(28)27(24-17)20-8-6-19(7-9-20)23(29)26-12-10-25(11-13-26)16-18-4-3-5-21(15-18)30-2/h3-9,15H,10-14,16H2,1-2H3
InChIKeyBALKKMDVMBBXOD-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.77
Rot. Bonds5

About 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one

2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 6736068) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one
PubChem CID6736068
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(N4N=C(C)CC4=O)cc3)CC2)c1
InChIInChI=1S/C23H26N4O3/c1-17-14-22(28)27(24-17)20-8-6-19(7-9-20)23(29)26-12-10-25(11-13-26)16-18-4-3-5-21(15-18)30-2/h3-9,15H,10-14,16H2,1-2H3
InChIKeyBALKKMDVMBBXOD-UHFFFAOYSA-N
XLogP2.77
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one (CID 6736068) is 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one is COc1cccc(CN2CCN(C(=O)c3ccc(N4N=C(C)CC4=O)cc3)CC2)c1.
What is the InChIKey of 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is BALKKMDVMBBXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-17-14-22(28)27(24-17)20-8-6-19(7-9-20)23(29)26-12-10-25(11-13-26)16-18-4-3-5-21(15-18)30-2/h3-9,15H,10-14,16H2,1-2H3.
What are the key properties of 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one?
2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 406.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 6736068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).