2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid

C18H22F3N3O2 — CID 122128328

IUPAC2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cnn(-c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C18H22F3N3O2/c1-3-17(4-2,16(25)26)12-22-9-13-10-23-24(11-13)15-7-5-14(6-8-15)18(19,20)21/h5-8,10-11,22H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyZHNYOMUKIXNLFX-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.87
Rot. Bonds8

About 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid

2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid (PubChem CID 122128328) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid
PubChem CID122128328
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cnn(-c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C18H22F3N3O2/c1-3-17(4-2,16(25)26)12-22-9-13-10-23-24(11-13)15-7-5-14(6-8-15)18(19,20)21/h5-8,10-11,22H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyZHNYOMUKIXNLFX-UHFFFAOYSA-N
XLogP3.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid with MolForge

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Related Compounds

2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129185
2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
CID 103702185
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]ethanamine
CID 60958392
2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128877
6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122124583
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
2-[[[2-(dimethylamino)pyrimidin-5-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128987
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 167902395
1-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxypropan-2-one
CID 117230412

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid (CID 122128328) is 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cnn(-c2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid?
The InChIKey is ZHNYOMUKIXNLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-3-17(4-2,16(25)26)12-22-9-13-10-23-24(11-13)15-7-5-14(6-8-15)18(19,20)21/h5-8,10-11,22H,3-4,9,12H2,1-2H3,(H,25,26).
What are the key properties of 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid?
2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid has a molecular weight of 369.39 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid is sourced from PubChem (CID 122128328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).