1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

C18H23ClN4O — CID 118762638

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H23ClN4O/c1-13-17(14(2)21-20-13)11-18(24)23-8-6-22(7-9-23)12-15-4-3-5-16(19)10-15/h3-5,10H,6-9,11-12H2,1-2H3,(H,20,21)
InChIKeyDLZDGYTVRMBHON-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.57
Rot. Bonds4

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (PubChem CID 118762638) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
PubChem CID118762638
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H23ClN4O/c1-13-17(14(2)21-20-13)11-18(24)23-8-6-22(7-9-23)12-15-4-3-5-16(19)10-15/h3-5,10H,6-9,11-12H2,1-2H3,(H,20,21)
InChIKeyDLZDGYTVRMBHON-UHFFFAOYSA-N
XLogP2.57
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 154866413
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531525
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146088530
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
1-benzyl-4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperazine-2-carboxamide
CID 110086608
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 19558445
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17476648
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51176978
(4-benzylpiperazin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 110695185
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982286

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (CID 118762638) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is DLZDGYTVRMBHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-13-17(14(2)21-20-13)11-18(24)23-8-6-22(7-9-23)12-15-4-3-5-16(19)10-15/h3-5,10H,6-9,11-12H2,1-2H3,(H,20,21).
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 346.86 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 118762638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).