(3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one

C26H30N4O3 — CID 124939565

IUPAC(3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one
SMILESCOc1ccccc1-c1ccccc1C[C@H]1C(=O)N(C)CCN1C(=O)c1cc(C(C)C)[nH]n1
InChIInChI=1S/C26H30N4O3/c1-17(2)21-16-22(28-27-21)25(31)30-14-13-29(3)26(32)23(30)15-18-9-5-6-10-19(18)20-11-7-8-12-24(20)33-4/h5-12,16-17,23H,13-15H2,1-4H3,(H,27,28)/t23-/m0/s1
InChIKeyAALWIMLPGJOXIU-QHCPKHFHSA-N
MW446.55 g/mol
LogP3.73
Rot. Bonds6

About (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one

(3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one (PubChem CID 124939565) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one
PubChem CID124939565
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one
SMILESCOc1ccccc1-c1ccccc1C[C@H]1C(=O)N(C)CCN1C(=O)c1cc(C(C)C)[nH]n1
InChIInChI=1S/C26H30N4O3/c1-17(2)21-16-22(28-27-21)25(31)30-14-13-29(3)26(32)23(30)15-18-9-5-6-10-19(18)20-11-7-8-12-24(20)33-4/h5-12,16-17,23H,13-15H2,1-4H3,(H,27,28)/t23-/m0/s1
InChIKeyAALWIMLPGJOXIU-QHCPKHFHSA-N
XLogP3.73
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(3R)-4-(cyclopentanecarbonyl)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methylpiperazin-2-one
CID 125004408
1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 110229967
(3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 125026438
6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 110229970
(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124985501
(3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
CID 95811942
3-butyl-4-[4-(2-methoxyphenyl)benzoyl]-1-methylpiperazin-2-one
CID 131897843
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 110907482
(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124953858
[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110119465
(3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811813
4-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456522

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one?
The IUPAC name of (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one (CID 124939565) is (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one?
The canonical SMILES for (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one is COc1ccccc1-c1ccccc1C[C@H]1C(=O)N(C)CCN1C(=O)c1cc(C(C)C)[nH]n1.
What is the InChIKey of (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one?
The InChIKey is AALWIMLPGJOXIU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17(2)21-16-22(28-27-21)25(31)30-14-13-29(3)26(32)23(30)15-18-9-5-6-10-19(18)20-11-7-8-12-24(20)33-4/h5-12,16-17,23H,13-15H2,1-4H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one?
(3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one has a molecular weight of 446.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 124939565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).