1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

C23H32ClFN4O — CID 46628263

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H32ClFN4O/c1-16(2)14-29-18(4)19(17(3)26-29)8-9-23(30)28-12-10-27(11-13-28)15-20-21(24)6-5-7-22(20)25/h5-7,16H,8-15H2,1-4H3
InChIKeyDGVMNCSXYAODCP-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.23
Rot. Bonds7

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (PubChem CID 46628263) has the molecular formula C23H32ClFN4O and a molecular weight of 434.99 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
PubChem CID46628263
Molecular FormulaC23H32ClFN4O
Molecular Weight434.99 g/mol
Exact Mass434.22
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H32ClFN4O/c1-16(2)14-29-18(4)19(17(3)26-29)8-9-23(30)28-12-10-27(11-13-28)15-20-21(24)6-5-7-22(20)25/h5-7,16H,8-15H2,1-4H3
InChIKeyDGVMNCSXYAODCP-UHFFFAOYSA-N
XLogP4.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-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-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 37322712
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55427240
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one
CID 119402581
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134010213
1-(4-cyclopentylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 134020714
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide
CID 39112466
3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 55361542
2-[4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 37280410
1-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 112800664
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 19479032

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one (CID 46628263) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
The InChIKey is DGVMNCSXYAODCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFN4O/c1-16(2)14-29-18(4)19(17(3)26-29)8-9-23(30)28-12-10-27(11-13-28)15-20-21(24)6-5-7-22(20)25/h5-7,16H,8-15H2,1-4H3.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one has a molecular weight of 434.99 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 46628263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).