1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

C20H27ClN4O — CID 46339596

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C20H27ClN4O/c1-14-5-6-18(21)13-19(14)23-7-9-24(10-8-23)20(26)12-17(4)25-16(3)11-15(2)22-25/h5-6,11,13,17H,7-10,12H2,1-4H3
InChIKeyAZAKBMIHXRAINP-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.76
Rot. Bonds4

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 46339596) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID46339596
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(C(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1
InChIInChI=1S/C20H27ClN4O/c1-14-5-6-18(21)13-19(14)23-7-9-24(10-8-23)20(26)12-17(4)25-16(3)11-15(2)22-25/h5-6,11,13,17H,7-10,12H2,1-4H3
InChIKeyAZAKBMIHXRAINP-UHFFFAOYSA-N
XLogP3.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339583
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
CID 130471020
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 40840982
2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid
CID 119178177
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-methyl-5-(morpholine-4-carbonyl)pyrazol-1-yl]ethanone
CID 42285817
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 46339596) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(C(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is AZAKBMIHXRAINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-14-5-6-18(21)13-19(14)23-7-9-24(10-8-23)20(26)12-17(4)25-16(3)11-15(2)22-25/h5-6,11,13,17H,7-10,12H2,1-4H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 374.92 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 46339596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).