1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one

C24H26N4O3 — CID 45485407

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one
SMILESCC(Oc1cccc(-c2ccn[nH]2)c1)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H26N4O3/c1-17-16-27(24(30)19-7-4-3-5-8-19)13-14-28(17)23(29)18(2)31-21-10-6-9-20(15-21)22-11-12-25-26-22/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,25,26)/t17-,18?/m1/s1
InChIKeyUHZPSQGRKPBXRD-QNSVNVJESA-N
MW418.50 g/mol
LogP3.22
Rot. Bonds5

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one (PubChem CID 45485407) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one
PubChem CID45485407
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one
SMILESCC(Oc1cccc(-c2ccn[nH]2)c1)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H26N4O3/c1-17-16-27(24(30)19-7-4-3-5-8-19)13-14-28(17)23(29)18(2)31-21-10-6-9-20(15-21)22-11-12-25-26-22/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,25,26)/t17-,18?/m1/s1
InChIKeyUHZPSQGRKPBXRD-QNSVNVJESA-N
XLogP3.22
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one with MolForge

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Related Compounds

Temanogrel
CID 25177971
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N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 11655664
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-methoxybenzamide
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1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995077
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[3-methoxy-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 44191420
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(3-methyl-2H-indazol-4-yl)oxy]propan-1-one
CID 45487308
4-{2-[4-(3-Methoxy-benzoylamino)-2-(2-methyl-2H-pyrazol-3-yl)-phenoxy]-ethyl}-piperazine-1-carboxylicAcid Amide
CID 46833373
N-methyl-2-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]benzamide
CID 117673406
N,N-dimethyl-3-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]phenoxy]benzamide
CID 117673407
N,N-dimethyl-3-[4-[5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-4-yl]phenoxy]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one (CID 45485407) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one is CC(Oc1cccc(-c2ccn[nH]2)c1)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one?
The InChIKey is UHZPSQGRKPBXRD-QNSVNVJESA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-16-27(24(30)19-7-4-3-5-8-19)13-14-28(17)23(29)18(2)31-21-10-6-9-20(15-21)22-11-12-25-26-22/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,25,26)/t17-,18?/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one has a molecular weight of 418.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one is sourced from PubChem (CID 45485407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).