3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide

C22H33N3O2 — CID 55716936

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide
SMILESCc1cccc(C)c1OCCNC(=O)CCc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C22H33N3O2/c1-15(2)14-25-19(6)20(18(5)24-25)10-11-21(26)23-12-13-27-22-16(3)8-7-9-17(22)4/h7-9,15H,10-14H2,1-6H3,(H,23,26)
InChIKeyUHDKJMKHBVAFPC-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.90
Rot. Bonds9

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide (PubChem CID 55716936) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide
PubChem CID55716936
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide
SMILESCc1cccc(C)c1OCCNC(=O)CCc1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C22H33N3O2/c1-15(2)14-25-19(6)20(18(5)24-25)10-11-21(26)23-12-13-27-22-16(3)8-7-9-17(22)4/h7-9,15H,10-14H2,1-6H3,(H,23,26)
InChIKeyUHDKJMKHBVAFPC-UHFFFAOYSA-N
XLogP3.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425475
2-chloro-N-[2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]ethyl]benzamide
CID 39112466
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(N-methylanilino)ethyl]propanamide
CID 31688293
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55747151
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38449351
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(ethoxymethyl)phenyl]methyl]propanamide
CID 37358059
N-(3-acetamido-2-methylphenyl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 37067897
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methylsulfonylpropyl)propanamide
CID 60550127
methyl N-[4-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]carbamate
CID 55732390
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 30548586
N-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanamide
CID 113100718
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978444

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide (CID 55716936) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide is Cc1cccc(C)c1OCCNC(=O)CCc1c(C)nn(CC(C)C)c1C.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide?
The InChIKey is UHDKJMKHBVAFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-15(2)14-25-19(6)20(18(5)24-25)10-11-21(26)23-12-13-27-22-16(3)8-7-9-17(22)4/h7-9,15H,10-14H2,1-6H3,(H,23,26).
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide has a molecular weight of 371.53 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide is sourced from PubChem (CID 55716936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).