2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H22Cl2N6O — CID 55752716

IUPAC2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H22Cl2N6O/c1-14-17(15(2)29(26-14)19-5-4-16(22)12-18(19)23)13-20(30)27-8-10-28(11-9-27)21-24-6-3-7-25-21/h3-7,12H,8-11,13H2,1-2H3
InChIKeyIPULUVHOJZFOCL-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.48
Rot. Bonds4

About 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 55752716) has the molecular formula C21H22Cl2N6O and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID55752716
Molecular FormulaC21H22Cl2N6O
Molecular Weight445.35 g/mol
Exact Mass444.12
IUPAC Name2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H22Cl2N6O/c1-14-17(15(2)29(26-14)19-5-4-16(22)12-18(19)23)13-20(30)27-8-10-28(11-9-27)21-24-6-3-7-25-21/h3-7,12H,8-11,13H2,1-2H3
InChIKeyIPULUVHOJZFOCL-UHFFFAOYSA-N
XLogP3.48
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55791283
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 112838812
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 113211979
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
1-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-2-carboxamide
CID 112830468
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86998087
1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
CID 119469723
2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid
CID 119171332
2-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-ethylamino]acetic acid
CID 119205994
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-piperidin-4-ylacetamide
CID 119390343

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 55752716) is 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is IPULUVHOJZFOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O/c1-14-17(15(2)29(26-14)19-5-4-16(22)12-18(19)23)13-20(30)27-8-10-28(11-9-27)21-24-6-3-7-25-21/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 445.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55752716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).