1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one

C26H30N4O3 — CID 72615205

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one
SMILESCc1c(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)cccc1-c1ccn(C)n1
InChIInChI=1S/C26H30N4O3/c1-18-17-29(26(32)21-9-6-5-7-10-21)15-16-30(18)25(31)20(3)33-24-12-8-11-22(19(24)2)23-13-14-28(4)27-23/h5-14,18,20H,15-17H2,1-4H3
InChIKeyMUHFBGBZGHXNTQ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.54
Rot. Bonds5

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one (PubChem CID 72615205) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one
PubChem CID72615205
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one
SMILESCc1c(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)cccc1-c1ccn(C)n1
InChIInChI=1S/C26H30N4O3/c1-18-17-29(26(32)21-9-6-5-7-10-21)15-16-30(18)25(31)20(3)33-24-12-8-11-22(19(24)2)23-13-14-28(4)27-23/h5-14,18,20H,15-17H2,1-4H3
InChIKeyMUHFBGBZGHXNTQ-UHFFFAOYSA-N
XLogP3.54
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one (CID 72615205) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one is Cc1c(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)cccc1-c1ccn(C)n1.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one?
The InChIKey is MUHFBGBZGHXNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-17-29(26(32)21-9-6-5-7-10-21)15-16-30(18)25(31)20(3)33-24-12-8-11-22(19(24)2)23-13-14-28(4)27-23/h5-14,18,20H,15-17H2,1-4H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one has a molecular weight of 446.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[2-methyl-3-(1-methylpyrazol-3-yl)phenoxy]propan-1-one is sourced from PubChem (CID 72615205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).