(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one

C27H32N4O2 — CID 95812095

IUPAC(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCc1cc(C)n(CCCC(=O)N2CCN(C)C(=O)[C@H]2Cc2cccc(-c3ccccc3)c2)n1
InChIInChI=1S/C27H32N4O2/c1-20-17-21(2)31(28-20)14-8-13-26(32)30-16-15-29(3)27(33)25(30)19-22-9-7-12-24(18-22)23-10-5-4-6-11-23/h4-7,9-12,17-18,25H,8,13-16,19H2,1-3H3/t25-/m1/s1
InChIKeyGNIWKIYLROQRGB-RUZDIDTESA-N
MW444.58 g/mol
LogP3.86
Rot. Bonds7

About (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one

(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one (PubChem CID 95812095) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
PubChem CID95812095
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
SMILESCc1cc(C)n(CCCC(=O)N2CCN(C)C(=O)[C@H]2Cc2cccc(-c3ccccc3)c2)n1
InChIInChI=1S/C27H32N4O2/c1-20-17-21(2)31(28-20)14-8-13-26(32)30-16-15-29(3)27(33)25(30)19-22-9-7-12-24(18-22)23-10-5-4-6-11-23/h4-7,9-12,17-18,25H,8,13-16,19H2,1-3H3/t25-/m1/s1
InChIKeyGNIWKIYLROQRGB-RUZDIDTESA-N
XLogP3.86
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110088307
4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one
CID 96573982
(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 136586378
(3S)-4-(5-methylpyrazine-2-carbonyl)-3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
CID 95812111
1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102166636
(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70749566
1-(3-benzoylpiperidin-1-yl)-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102602842
4-(3,5-dimethylpyrazol-1-yl)-N-phenylbutanamide
CID 39730494
4-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]-1-ethyl-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110250541
4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one
CID 124940123
1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 110124474
4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-(2-phenylethyl)piperazin-2-one
CID 91771683

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one (CID 95812095) is (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one is Cc1cc(C)n(CCCC(=O)N2CCN(C)C(=O)[C@H]2Cc2cccc(-c3ccccc3)c2)n1.
What is the InChIKey of (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
The InChIKey is GNIWKIYLROQRGB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N4O2/c1-20-17-21(2)31(28-20)14-8-13-26(32)30-16-15-29(3)27(33)25(30)19-22-9-7-12-24(18-22)23-10-5-4-6-11-23/h4-7,9-12,17-18,25H,8,13-16,19H2,1-3H3/t25-/m1/s1.
What are the key properties of (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one?
(3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one has a molecular weight of 444.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1-methyl-3-[(3-phenylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 95812095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).