2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C24H27ClN4O3 — CID 93226738

IUPAC2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C24H27ClN4O3/c1-17(30)28-13-11-27(12-14-28)16-24(31)29-23(18-7-9-19(32-2)10-8-18)15-22(26-29)20-5-3-4-6-21(20)25/h3-10,23H,11-16H2,1-2H3/t23-/m0/s1
InChIKeyLCLFWWLPCCQIRY-QHCPKHFHSA-N
MW454.96 g/mol
LogP3.19
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93226738) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93226738
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C24H27ClN4O3/c1-17(30)28-13-11-27(12-14-28)16-24(31)29-23(18-7-9-19(32-2)10-8-18)15-22(26-29)20-5-3-4-6-21(20)25/h3-10,23H,11-16H2,1-2H3/t23-/m0/s1
InChIKeyLCLFWWLPCCQIRY-QHCPKHFHSA-N
XLogP3.19
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 93226732
1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 93226743
1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228625
2-(4-acetylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029892
1-[5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46030886
ethyl (3R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226744
2-(4-ethylpiperazin-1-yl)-1-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029908
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129219
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 93129221
1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
CID 93129579
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228821
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228820

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93226738) is 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LCLFWWLPCCQIRY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-17(30)28-13-11-27(12-14-28)16-24(31)29-23(18-7-9-19(32-2)10-8-18)15-22(26-29)20-5-3-4-6-21(20)25/h3-10,23H,11-16H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 454.96 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93226738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).