3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide

C21H28F3N3O2 — CID 30548586

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H28F3N3O2/c1-14(2)12-27-16(4)19(15(3)26-27)9-10-20(28)25-11-17-5-7-18(8-6-17)29-13-21(22,23)24/h5-8,14H,9-13H2,1-4H3,(H,25,28)
InChIKeyINPJTQCQRNLCTD-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.35
Rot. Bonds9

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide (PubChem CID 30548586) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
PubChem CID30548586
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H28F3N3O2/c1-14(2)12-27-16(4)19(15(3)26-27)9-10-20(28)25-11-17-5-7-18(8-6-17)29-13-21(22,23)24/h5-8,14H,9-13H2,1-4H3,(H,25,28)
InChIKeyINPJTQCQRNLCTD-UHFFFAOYSA-N
XLogP4.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978444
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(ethoxymethyl)phenyl]methyl]propanamide
CID 37358059
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-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55747151
5-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]furan-2-carboxylic acid
CID 119245670
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide
CID 55716936
N'-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-4-ethoxybenzohydrazide
CID 9086483
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
CID 43035284
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 87043515
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-nitrophenyl)methyl]propanamide
CID 55798683
N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide
CID 52702467
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide (CID 30548586) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide?
The InChIKey is INPJTQCQRNLCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-14(2)12-27-16(4)19(15(3)26-27)9-10-20(28)25-11-17-5-7-18(8-6-17)29-13-21(22,23)24/h5-8,14H,9-13H2,1-4H3,(H,25,28).
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide has a molecular weight of 411.47 g/mol, XLogP of 4.35, 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-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 30548586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).