2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide

C25H27Cl3N4O3 — CID 139820001

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide
SMILESO=C(Cc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1COCCO)NN1CCCCC1
InChIInChI=1S/C25H27Cl3N4O3/c26-18-6-4-17(5-7-18)25-20(16-35-13-12-33)22(15-24(34)30-31-10-2-1-3-11-31)29-32(25)23-9-8-19(27)14-21(23)28/h4-9,14,33H,1-3,10-13,15-16H2,(H,30,34)
InChIKeyOGBKKMXCFKGKFT-UHFFFAOYSA-N
MW537.88 g/mol
LogP5.07
Rot. Bonds9

About 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide (PubChem CID 139820001) has the molecular formula C25H27Cl3N4O3 and a molecular weight of 537.88 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide
PubChem CID139820001
Molecular FormulaC25H27Cl3N4O3
Molecular Weight537.88 g/mol
Exact Mass536.11
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide
SMILESO=C(Cc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1COCCO)NN1CCCCC1
InChIInChI=1S/C25H27Cl3N4O3/c26-18-6-4-17(5-7-18)25-20(16-35-13-12-33)22(15-24(34)30-31-10-2-1-3-11-31)29-32(25)23-9-8-19(27)14-21(23)28/h4-9,14,33H,1-3,10-13,15-16H2,(H,30,34)
InChIKeyOGBKKMXCFKGKFT-UHFFFAOYSA-N
XLogP5.07
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.88
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-5-[4-(4-hydroxybutyl)phenyl]-4-(hydroxymethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232563
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-4-yl]methyl-methylcarbamic acid
CID 89467055
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
1-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methoxy]ethyl]piperidine
CID 10227581
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422
1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10886022
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
4-[(2Z)-2-amino-2-hydroxyiminoethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25024108

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide (CID 139820001) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide is O=C(Cc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1COCCO)NN1CCCCC1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide?
The InChIKey is OGBKKMXCFKGKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N4O3/c26-18-6-4-17(5-7-18)25-20(16-35-13-12-33)22(15-24(34)30-31-10-2-1-3-11-31)29-32(25)23-9-8-19(27)14-21(23)28/h4-9,14,33H,1-3,10-13,15-16H2,(H,30,34).
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide has a molecular weight of 537.88 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(2-hydroxyethoxymethyl)pyrazol-3-yl]-N-piperidin-1-ylacetamide is sourced from PubChem (CID 139820001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).