1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone

C25H35N5O3 — CID 110078279

IUPAC1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone
SMILESCC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C25H35N5O3/c1-19(2)30-22(9-11-26-30)25(32)29-12-10-23(33-21-7-5-4-6-8-21)20(18-29)17-24(31)28-15-13-27(3)14-16-28/h4-9,11,19-20,23H,10,12-18H2,1-3H3/t20-,23-/m0/s1
InChIKeyDGAAONSTLVBNRH-REWPJTCUSA-N
MW453.59 g/mol
LogP2.54
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone

1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone (PubChem CID 110078279) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone
PubChem CID110078279
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone
SMILESCC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C25H35N5O3/c1-19(2)30-22(9-11-26-30)25(32)29-12-10-23(33-21-7-5-4-6-8-21)20(18-29)17-24(31)28-15-13-27(3)14-16-28/h4-9,11,19-20,23H,10,12-18H2,1-3H3/t20-,23-/m0/s1
InChIKeyDGAAONSTLVBNRH-REWPJTCUSA-N
XLogP2.54
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078238
2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078284
2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078544
2-[(3S,4S)-1-(2,4-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078543
3-(1,5-dimethylpyrazol-4-yl)-1-[(3S,4S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-phenoxypiperidin-1-yl]propan-1-one
CID 110078278
2-[(3S,4S)-4-(3-bromophenoxy)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078300
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079526
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078691
2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079503
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078708

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone (CID 110078279) is 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone is CC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone?
The InChIKey is DGAAONSTLVBNRH-REWPJTCUSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-19(2)30-22(9-11-26-30)25(32)29-12-10-23(33-21-7-5-4-6-8-21)20(18-29)17-24(31)28-15-13-27(3)14-16-28/h4-9,11,19-20,23H,10,12-18H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone has a molecular weight of 453.59 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 110078279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).