2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

C25H33ClN4O3 — CID 125000730

IUPAC2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCCn1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cn1
InChIInChI=1S/C25H33ClN4O3/c1-2-30-17-20(16-27-30)24(32)29-13-7-10-25(18-29,15-23(31)28-11-4-3-5-12-28)19-33-22-9-6-8-21(26)14-22/h6,8-9,14,16-17H,2-5,7,10-13,15,18-19H2,1H3/t25-/m1/s1
InChIKeyRXYDBQACGCLHDH-RUZDIDTESA-N
MW473.02 g/mol
LogP4.26
Rot. Bonds7

About 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125000730) has the molecular formula C25H33ClN4O3 and a molecular weight of 473.02 g/mol. Its IUPAC name is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID125000730
Molecular FormulaC25H33ClN4O3
Molecular Weight473.02 g/mol
Exact Mass472.22
IUPAC Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCCn1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cn1
InChIInChI=1S/C25H33ClN4O3/c1-2-30-17-20(16-27-30)24(32)29-13-7-10-25(18-29,15-23(31)28-11-4-3-5-12-28)19-33-22-9-6-8-21(26)14-22/h6,8-9,14,16-17H,2-5,7,10-13,15,18-19H2,1H3/t25-/m1/s1
InChIKeyRXYDBQACGCLHDH-RUZDIDTESA-N
XLogP4.26
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone 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-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078054
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079016
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124989837
2-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-3-[(3-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124997157
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124981066
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
CID 125019912
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016775
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125006887
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078169
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1,3-oxazole-5-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124966929

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125000730) is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is CCn1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cn1.
What is the InChIKey of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is RXYDBQACGCLHDH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33ClN4O3/c1-2-30-17-20(16-27-30)24(32)29-13-7-10-25(18-29,15-23(31)28-11-4-3-5-12-28)19-33-22-9-6-8-21(26)14-22/h6,8-9,14,16-17H,2-5,7,10-13,15,18-19H2,1H3/t25-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 473.02 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125000730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).