1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

C18H23ClN4O — CID 120802977

IUPAC1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4O/c1-12-16(13(2)22(3)21-12)10-18(24)23-8-7-20-11-17(23)14-5-4-6-15(19)9-14/h4-6,9,17,20H,7-8,10-11H2,1-3H3
InChIKeyKCLLWFSGLKYLGL-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.41
Rot. Bonds3

About 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 120802977) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID120802977
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN4O/c1-12-16(13(2)22(3)21-12)10-18(24)23-8-7-20-11-17(23)14-5-4-6-15(19)9-14/h4-6,9,17,20H,7-8,10-11H2,1-3H3
InChIKeyKCLLWFSGLKYLGL-UHFFFAOYSA-N
XLogP2.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 120801874
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
[2-(3-chlorophenyl)piperazin-1-yl]-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)methanone
CID 120803531
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120802446
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120802601
1-[2-(3-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 120802381
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 120802848
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(2H-indazol-3-yl)ethanone;hydrochloride
CID 120803044
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone
CID 120801882
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 120802984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 120802977) is 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is KCLLWFSGLKYLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-12-16(13(2)22(3)21-12)10-18(24)23-8-7-20-11-17(23)14-5-4-6-15(19)9-14/h4-6,9,17,20H,7-8,10-11H2,1-3H3.
What are the key properties of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 346.86 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 120802977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).