2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide

C18H22F3N3O2 — CID 58157067

IUPAC2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide
SMILESCc1nn(CC(C)(C)O)c(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIInChI=1S/C18H22F3N3O2/c1-10-13(11(2)24(23-10)9-18(3,4)26)7-15(25)22-8-12-5-6-14(19)17(21)16(12)20/h5-6,26H,7-9H2,1-4H3,(H,22,25)
InChIKeyISVVCIBQUWCTCD-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.55
Rot. Bonds6

About 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide

2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide (PubChem CID 58157067) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide
PubChem CID58157067
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide
SMILESCc1nn(CC(C)(C)O)c(C)c1CC(=O)NCc1ccc(F)c(F)c1F
InChIInChI=1S/C18H22F3N3O2/c1-10-13(11(2)24(23-10)9-18(3,4)26)7-15(25)22-8-12-5-6-14(19)17(21)16(12)20/h5-6,26H,7-9H2,1-4H3,(H,22,25)
InChIKeyISVVCIBQUWCTCD-UHFFFAOYSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2,3,4-trifluorophenyl)methyl]acetamide
CID 23654562
N-[(2,3,4-trifluorophenyl)methyl]propanamide
CID 110477463
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(5-methyl-3-pyridinyl)methyl]acetamide
CID 75394845
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-hydroxyethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 58157024
2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527131
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 99829147
2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate
CID 86651288
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2,6-dimethylphenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107294
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 84594659
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 58157064
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid
CID 120528892
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[[2-(dimethylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107290

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide?
The IUPAC name of 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide (CID 58157067) is 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide is Cc1nn(CC(C)(C)O)c(C)c1CC(=O)NCc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide?
The InChIKey is ISVVCIBQUWCTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-10-13(11(2)24(23-10)9-18(3,4)26)7-15(25)22-8-12-5-6-14(19)17(21)16(12)20/h5-6,26H,7-9H2,1-4H3,(H,22,25).
What are the key properties of 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide?
2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide has a molecular weight of 369.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide is sourced from PubChem (CID 58157067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).