2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H36ClN5O3 — CID 110078054

IUPAC2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCn1cc(C(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1
InChIInChI=1S/C26H36ClN5O3/c1-4-32-17-23(20(2)28-32)25(34)31-10-6-9-26(18-31,19-35-22-8-5-7-21(27)15-22)16-24(33)30-13-11-29(3)12-14-30/h5,7-8,15,17H,4,6,9-14,16,18-19H2,1-3H3
InChIKeyZJXVKNVDZRTYTM-UHFFFAOYSA-N
MW502.06 g/mol
LogP3.33
Rot. Bonds7

About 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110078054) has the molecular formula C26H36ClN5O3 and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110078054
Molecular FormulaC26H36ClN5O3
Molecular Weight502.06 g/mol
Exact Mass501.25
IUPAC Name2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCn1cc(C(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1
InChIInChI=1S/C26H36ClN5O3/c1-4-32-17-23(20(2)28-32)25(34)31-10-6-9-26(18-31,19-35-22-8-5-7-21(27)15-22)16-24(33)30-13-11-29(3)12-14-30/h5,7-8,15,17H,4,6,9-14,16,18-19H2,1-3H3
InChIKeyZJXVKNVDZRTYTM-UHFFFAOYSA-N
XLogP3.33
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110079054
2-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124989837
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 124974163
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000730
2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079727
2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078070
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124986359
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 125012189
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124947561
N-[2-[3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110078047
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 125025371

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110078054) is 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CCn1cc(C(=O)N2CCCC(COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)c(C)n1.
What is the InChIKey of 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ZJXVKNVDZRTYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O3/c1-4-32-17-23(20(2)28-32)25(34)31-10-6-9-26(18-31,19-35-22-8-5-7-21(27)15-22)16-24(33)30-13-11-29(3)12-14-30/h5,7-8,15,17H,4,6,9-14,16,18-19H2,1-3H3.
What are the key properties of 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 502.06 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110078054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).