2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide

C26H30ClFN4O — CID 91183456

IUPAC2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c(C)c1C(Cc1ccc(F)cc1Cl)C(N)=O
InChIInChI=1S/C26H30ClFN4O/c1-17-25(23(26(29)33)14-20-8-9-21(28)15-24(20)27)18(2)32(30-17)22-10-12-31(13-11-22)16-19-6-4-3-5-7-19/h3-9,15,22-23H,10-14,16H2,1-2H3,(H2,29,33)
InChIKeyVOJMEDJKYXTOSU-UHFFFAOYSA-N
MW469.00 g/mol
LogP4.94
Rot. Bonds7

About 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide

2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 91183456) has the molecular formula C26H30ClFN4O and a molecular weight of 469.00 g/mol. Its IUPAC name is 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide
PubChem CID91183456
Molecular FormulaC26H30ClFN4O
Molecular Weight469.00 g/mol
Exact Mass468.21
IUPAC Name2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c(C)c1C(Cc1ccc(F)cc1Cl)C(N)=O
InChIInChI=1S/C26H30ClFN4O/c1-17-25(23(26(29)33)14-20-8-9-21(28)15-24(20)27)18(2)32(30-17)22-10-12-31(13-11-22)16-19-6-4-3-5-7-19/h3-9,15,22-23H,10-14,16H2,1-2H3,(H2,29,33)
InChIKeyVOJMEDJKYXTOSU-UHFFFAOYSA-N
XLogP4.94
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide?
The IUPAC name of 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide (CID 91183456) is 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide is Cc1nn(C2CCN(Cc3ccccc3)CC2)c(C)c1C(Cc1ccc(F)cc1Cl)C(N)=O.
What is the InChIKey of 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide?
The InChIKey is VOJMEDJKYXTOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O/c1-17-25(23(26(29)33)14-20-8-9-21(28)15-24(20)27)18(2)32(30-17)22-10-12-31(13-11-22)16-19-6-4-3-5-7-19/h3-9,15,22-23H,10-14,16H2,1-2H3,(H2,29,33).
What are the key properties of 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide?
2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 469.00 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzylpiperidin-4-yl)-3,5-dimethylpyrazol-4-yl]-3-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 91183456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).